8-Methylthiooctanenitrile
precursor
Showing entry for 8-Methylthiooctanenitrile
Identification
- PhytoHub ID
- PHUB002857
- Name
- 8-Methylthiooctanenitrile
- Systematic Name
- Not Available
- Synonyms
- 8-(Methylthio)octanenitrile
- 8-Methylsulfanyloctanenitrile
- CAS Number
- 58214-93-0
- Average Mass
- 171.3
- Monoisotopic Mass
- 171.108170725
- Chemical Formula
- C9H17NS
- IUPAC Name
- Not Available
- InChI Key
- BWZCPICNIWWLFX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
- SMILES
CSCCCCCCCC#N
- Structure
Structure for 8-Methylthiooctanenitrile
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,11.5);(48.0,10.5);(55.0,55.5);(61.0,99.99);(69.0,21.5);(75.0,16.5);(82.0,17.5);(83.0,3.6);(84.0,26.5);(94.0,27.0);(95.0,18.5);(96.0,9.9);(97.0,33.5);(110.0,14.5);(124.0,32.0);(125.0,0.3);(126.0,2.0);(156.0,20.5);(171.0,54.0);(172.0,0.95);(173.0,3.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,11.5);(48.0,10.5);(55.0,55.5);(61.0,99.99);(69.0,21.5);(75.0,16.5);(82.0,17.5);(83.0,3.6);(84.0,26.5);(94.0,27.0);(95.0,18.5);(96.0,9.9);(97.0,33.5);(110.0,14.5);(124.0,32.0);(125.0,0.3);(126.0,2.0);(156.0,20.5);(171.0,54.0);(172.0,0.95);(173.0,3.0) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.036956836);(27.02292522,2.158319429);(39.02292522,1.205231499);(40.01817382,1.667050537);(41.03857442,2.378985485);(44.97934602,1.428915041);(45.98717062,1.22631042);(46.99499522,3.773400858);(48.00281982,1.17185765);(53.02599842,1.2587823);(53.03857442,1.142219076);(54.03382302,3.117056017);(55.05422362,2.190234022);(61.01064442,4.00857106);(67.04164762,1.038321565);(68.04947222,3.082913696);(69.06987282,1.255572366);(81.05729682,1.231501359);(82.06512142,3.049511219);(89.04194282,1.219739295);(95.07294602,1.394172453);(96.08077062,2.717848128);(103.057592,1.073348472);(109.0885952,1.289438812);(110.0964198,1.956066073);(116.0654166,1.162443414);(117.0732412,0.9936929698);(123.1042444,2.148347306);(124.112069,1.377973405);(130.0810658,1.189382645);(156.084139,1.468973925) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.036956836);(27.02292522,2.158319429);(39.02292522,1.205231499);(40.01817382,1.667050537);(41.03857442,2.378985485);(44.97934602,1.428915041);(45.98717062,1.22631042);(46.99499522,3.773400858);(48.00281982,1.17185765);(53.02599842,1.2587823);(53.03857442,1.142219076);(54.03382302,3.117056017);(55.05422362,2.190234022);(61.01064442,4.00857106);(67.04164762,1.038321565);(68.04947222,3.082913696);(69.06987282,1.255572366);(81.05729682,1.231501359);(82.06512142,3.049511219);(89.04194282,1.219739295);(95.07294602,1.394172453);(96.08077062,2.717848128);(103.057592,1.073348472);(109.0885952,1.289438812);(110.0964198,1.956066073);(116.0654166,1.162443414);(117.0732412,0.9936929698);(123.1042444,2.148347306);(124.112069,1.377973405);(130.0810658,1.189382645);(156.084139,1.468973925) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.3760479149);(46.9955461,0.8962172546);(49.01119616,0.4481595773);(54.03437413,0.7176885445);(63.02684622,0.5349484571);(68.05002419,0.6583159376);(73.01119616,0.3446305625);(75.02684622,1.107343624);(77.04249629,0.4288812022);(82.06567426,0.6520750497);(87.02684622,0.289490428);(89.04249629,0.7231759255);(96.08132432,0.4281484982);(97.10172542,0.2176213238);(101.0424963,0.2852634056);(103.0581464,0.7197565562);(107.0860754,0.7352026118);(109.1017254,0.8869832189);(110.0969744,0.8115188622);(115.0581464,0.2566895082);(117.0737964,0.6315270304);(122.0969744,0.2287146164);(124.1126244,6.937575025);(126.1282745,1.353497298);(131.0894465,0.2693815574);(139.0581464,0.5838563823);(143.0894465,0.3624447571);(145.1050965,2.820301121);(155.0894465,16.91254073);(156.0846954,4.893040907);(172.1159956,53.48896211) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.757110819);(42.03437413,1.389978831);(46.9955461,2.531557862);(49.01119616,1.769506731);(51.0234751,1.431020151);(53.03912516,1.495828023);(54.03437413,2.45469536);(55.05477522,1.651911874);(65.03912516,1.349820479);(67.05477522,1.283303408);(68.05002419,1.807847145);(69.07042529,1.386364814);(75.02684622,1.171877331);(82.06567426,1.723971184);(87.02684622,1.428819456);(89.04249629,2.391849095);(99.02684622,1.492009654);(101.0424963,1.373788121);(103.0581464,2.263383048);(107.0860754,3.274669938);(109.1017254,5.69810076);(110.0969744,1.179908888);(113.0424963,1.245066259);(117.0737964,1.497633676);(124.1126244,7.568088756);(139.0581464,3.406022735);(141.0737964,2.963694474);(145.1050965,2.470833321);(155.0894465,22.83911417);(156.0846954,2.933825436);(172.1159956,12.76839821) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,3.105713934);(41.03912516,11.50903306);(42.03437413,1.559689243);(43.05477522,2.99322095);(46.9955461,6.38864239);(51.0234751,2.240861943);(52.01872406,1.964346521);(53.03912516,2.911161573);(54.03437413,7.149740331);(55.05477522,7.95967503);(57.07042529,1.959909214);(58.9955461,1.15876701);(65.03912516,1.421519979);(66.03437413,1.329633207);(67.05477522,1.869470863);(68.05002419,3.460448122);(69.07042529,4.599311958);(71.08607535,1.109217611);(73.01119616,3.82717304);(75.02684622,6.404448348);(81.07042529,1.46427126);(82.06567426,2.635737193);(83.08607535,2.911376721);(87.02684622,2.842227675);(89.04249629,3.776409726);(97.10172542,2.797263325);(99.02684622,1.521448719);(101.0424963,1.967908534);(103.0581464,2.724826472);(109.1017254,1.215902976);(129.0737964,1.220643079) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2966329069);(26.003074,0.639561297);(28.01872406,0.0866456134);(40.01872406,0.4827069941);(44.97989603,2.652850649);(46.9955461,33.41727446);(54.03437413,0.0511917651);(61.01119616,0.2550571765);(68.05002419,0.0511917651);(73.01119616,0.043664913);(75.02684622,0.1501246404);(82.06567426,0.0511917651);(89.04249629,0.0444054799);(94.06567426,0.040191508);(95.08607535,0.1945207184);(97.10172542,0.171874218);(103.0581464,0.0444054799);(105.0704253,0.0435491194);(107.0860754,0.2217812826);(108.0813243,0.1316323475);(117.0737964,0.0444054799);(122.0969744,6.307781251);(124.1126244,5.380710085);(127.0581464,0.0190385165);(129.0737964,0.2817983837);(139.0581464,0.2381735674);(141.0737964,0.1278423251);(143.0894465,0.9572852079);(153.0737964,0.5087396941);(154.0690454,0.4556651971);(170.1003455,46.60810619) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2366446543);(26.003074,1.777132918);(28.01872406,0.2487974986);(32.97989603,0.1006052172);(40.01872406,0.736326762);(44.97989603,8.783281782);(46.9955461,62.03673168);(52.01872406,0.0727410015);(54.03437413,0.1152698852);(61.01119616,0.5034689997);(66.03437413,0.0727410015);(68.05002419,0.1152698852);(73.01119616,0.0705098801);(75.02684622,0.0861099928);(80.05002419,0.0727410015);(82.06567426,0.1152698852);(95.08607535,0.2096133751);(97.10172542,0.3086331912);(103.0581464,0.0685561159);(107.0860754,0.0708759084);(108.0813243,0.1796371164);(120.0813243,0.151133803);(122.0969744,3.440425538);(124.1126244,2.396006573);(127.0581464,0.0909244711);(139.0581464,0.4004839179);(141.0737964,1.044292646);(143.0894465,0.766586934);(153.0737964,0.9263742434);(154.0690454,1.96488228);(170.1003455,12.83793185) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.1757587003);(26.003074,1.439751447);(28.01872406,0.139212017);(32.97989603,0.4137338604);(40.01872406,2.831696913);(44.97989603,11.26909002);(46.9955461,74.94144272);(52.01872406,0.2605920113);(54.03437413,0.3086579893);(58.9955461,0.1971610133);(61.01119616,0.9295909668);(66.03437413,0.2605920113);(68.05002419,0.3086579893);(70.9955461,0.3538938319);(73.01119616,0.1624106619);(75.02684622,0.1934954892);(80.05002419,0.2605920113);(82.06567426,0.3086579893);(94.06567426,0.2180120223);(95.08607535,0.8305168727);(97.10172542,0.2069757335);(99.02684622,0.1263929662);(105.0704253,0.1572113124);(107.0860754,0.2612355735);(108.0813243,0.5788987046);(122.0969744,1.50450915);(124.1126244,0.3644889191);(127.0581464,0.1933070056);(143.0894465,0.2356870638);(154.0690454,0.3727688961);(170.1003455,0.1950081362) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (170.10089,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (46.99609,100.0);(170.10089,33.2) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (46.99609,100.0);(66.03492,4.9) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,10.38);(43.05423,12.59);(55.05423,35.5);(56.04948,21.69);(57.06988,12.29);(61.01065,24.62);(67.05423,13.26);(69.06988,24.54);(70.06513,10.42);(81.06988,49.06);(82.06513,19.35);(83.08553,32.11);(84.08078,10.41);(88.11208,13.42);(95.08553,35.27);(96.08078,29.2);(97.10118,14.17);(101.04195,27.94);(101.04195,27.94);(103.0576,31.86);(124.11208,100.0);(172.11545,92.9) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (40.01818,21.26);(42.03383,30.91);(55.05423,65.22);(56.04948,100.0);(57.06988,36.04);(61.01065,23.52);(69.06988,61.17);(70.06513,30.32);(71.08553,25.37);(81.06988,50.81);(82.06513,84.45);(83.08553,68.22);(84.08078,21.25);(93.06988,27.78);(95.08553,61.76);(96.08078,22.39);(97.10118,35.79);(124.11208,40.12) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (40.01818,79.94);(41.03858,15.18);(42.03383,23.52);(43.05423,17.27);(44.04948,13.23);(46.995,13.72);(49.01065,11.57);(54.03383,21.11);(55.05423,52.8);(56.04948,53.76);(57.06988,12.72);(61.01065,100.0);(67.05423,16.33);(68.04948,57.05);(69.06988,19.85);(70.06513,13.75);(75.0263,13.88);(75.0263,13.88);(79.05423,35.22);(81.06988,32.9);(82.06513,63.11);(83.08553,18.88);(93.06988,19.11);(95.08553,21.26);(96.08078,12.92) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Watercress | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available