Benzenepropanenitrile
precursor
Showing entry for Benzenepropanenitrile
Identification
- PhytoHub ID
- PHUB002856
- Name
- Benzenepropanenitrile
- Systematic Name
- Not Available
- Synonyms
- 3-Phenylpropionitrile
- CAS Number
- 645-59-0
- Average Mass
- 131.178
- Monoisotopic Mass
- 131.073499294
- Chemical Formula
- C9H9N
- IUPAC Name
- Not Available
- InChI Key
- ACRWYXSKEHUQDB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
- SMILES
N#CCCC1=CC=CC=C1
- Structure
Structure for Benzenepropanenitrile
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 | (39.0,13.4);(50.0,9.6);(51.0,13.5);(63.0,0.58);(65.0,17.3);(77.0,7.7);(91.0,99.99);(92.0,1.15);(103.0,3.9);(131.0,30.8);(132.0,5.8) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,13.4);(50.0,9.6);(51.0,13.5);(63.0,0.58);(65.0,17.3);(77.0,7.7);(91.0,99.99);(92.0,1.15);(103.0,3.9);(131.0,30.8);(132.0,5.8) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.8352747352);(26.00252462,1.703464577);(27.01034922,0.6322018189);(27.02292522,0.9463482247);(39.02292522,1.267626816);(40.01817382,6.064030525);(49.00727602,1.614260664);(51.02292522,1.203186195);(54.03382302,0.7751215226);(63.02292522,2.994401283);(65.03857442,1.82740223);(75.02292522,0.8443749391);(78.04639902,2.012294429);(79.05422362,0.7624942674);(89.02599842,0.638141904);(90.03382302,1.926221977);(90.04639902,3.269927219);(91.04164762,0.6867245594);(91.05422362,25.752495);(92.04947222,1.110004113);(92.05761766,2.044943156);(102.033823,0.9009505318);(103.0542236,1.81135892);(104.0494722,0.7286031012);(104.0620482,1.615552983);(105.0698728,1.431793764);(115.0416476,1.125679869);(116.0494722,2.17114859);(130.0651214,1.192794679);(131.072946,9.00672344);(132.0761191,0.9526584253) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.8352747352);(26.00252462,1.703464577);(27.01034922,0.6322018189);(27.02292522,0.9463482247);(39.02292522,1.267626816);(40.01817382,6.064030525);(49.00727602,1.614260664);(51.02292522,1.203186195);(54.03382302,0.7751215226);(63.02292522,2.994401283);(65.03857442,1.82740223);(75.02292522,0.8443749391);(78.04639902,2.012294429);(79.05422362,0.7624942674);(89.02599842,0.638141904);(90.03382302,1.926221977);(90.04639902,3.269927219);(91.04164762,0.6867245594);(91.05422362,25.752495);(92.04947222,1.110004113);(92.05761766,2.044943156);(102.033823,0.9009505318);(103.0542236,1.81135892);(104.0494722,0.7286031012);(104.0620482,1.615552983);(105.0698728,1.431793764);(115.0416476,1.125679869);(116.0494722,2.17114859);(130.0651214,1.192794679);(131.072946,9.00672344);(132.0761191,0.9526584253) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (28.01872406,0.0769302116);(30.03437413,0.035556068);(41.03912516,0.1357970505);(42.03437413,0.2458999195);(51.0234751,0.1460953557);(52.01872406,0.5515261322);(53.03912516,0.1023258415);(54.03437413,1.940703684);(55.05477522,0.0253699659);(57.07042529,0.0203895336);(65.03912516,0.0945309522);(66.03437413,0.0813141026);(67.05477522,0.1131069478);(68.05002419,0.0965055721);(76.01872406,0.0831854673);(78.03437413,0.1154988629);(79.05477522,0.8014740366);(80.05002419,0.0979752146);(81.07042529,0.0508072739);(82.06567426,0.0245103467);(90.03437413,0.0399622881);(91.05477522,0.6531361092);(92.05002419,0.1409972649);(102.0343741,0.0826024471);(103.0547752,0.4391298369);(104.0500242,0.1273188084);(105.0704253,3.598957721);(106.0656743,0.1318164739);(115.0547752,22.28970896);(116.0500242,0.3227303309);(132.0813243,67.33413722) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0590890073);(28.01872406,0.1630560056);(41.03912516,0.2014185795);(42.03437413,1.40018356);(51.0234751,0.4910604323);(52.01872406,1.696517276);(53.03912516,0.1455130741);(54.03437413,5.239694088);(65.03912516,0.2788071371);(66.03437413,0.1743249876);(67.05477522,0.2644372647);(68.05002419,0.1390033094);(75.0234751,0.0900969455);(76.01872406,0.0782676096);(78.03437413,0.1955439581);(79.05477522,1.249158836);(80.05002419,0.1223026416);(81.07042529,0.2040143351);(89.03912516,0.3138261698);(90.03437413,0.138566046);(91.05477522,1.43693198);(92.05002419,0.2436698168);(99.0234751,0.2807190382);(102.0343741,0.258203104);(103.0547752,1.661060956);(104.0500242,0.6997779995);(105.0704253,5.139055838);(106.0656743,0.4217348863);(115.0547752,54.51868236);(116.0500242,0.6453232423);(132.0813243,22.04995952) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.432266743);(28.01872406,0.4343466442);(41.03912516,1.50953081);(42.03437413,3.202969966);(51.0234751,6.239839333);(52.01872406,8.2549344);(53.03912516,1.926808607);(54.03437413,9.147133652);(55.05477522,0.553605501);(65.03912516,3.352185287);(66.03437413,0.816210562);(67.05477522,0.6290322913);(75.0234751,1.556596565);(76.01872406,1.883245927);(77.03912516,1.262606652);(78.03437413,0.5269946458);(79.05477522,6.06910215);(81.07042529,0.6897185066);(89.03912516,2.326609864);(90.03437413,0.5215586295);(91.05477522,14.75900943);(92.05002419,0.5904458169);(99.0234751,0.5638996981);(102.0343741,0.5654567847);(103.0547752,2.869940238);(104.0500242,0.6550040065);(105.0704253,12.08764909);(106.0656743,0.6545577305);(115.0547752,11.881254);(116.0500242,1.0923961);(132.0813243,0.9450903733) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (26.003074,1.001921882);(28.01872406,0.1436353974);(39.0234751,0.0131777096);(40.01872406,0.5449782403);(41.03912516,0.0040569095);(49.00782503,0.0090718865);(50.003074,0.0026914912);(51.0234751,0.0635559113);(52.01872406,0.0251840968);(53.03912516,0.0151021083);(63.0234751,0.0330466116);(64.01872406,0.0330214403);(65.03912516,0.0214040051);(66.03437413,0.0214040051);(74.003074,0.0034366712);(76.01872406,0.0090469525);(77.03912516,0.1699466218);(78.03437413,0.0625433867);(79.05477522,0.0101841901);(80.05002419,0.0151021083);(88.01872406,0.0065471585);(89.03912516,0.5060722255);(90.03437413,0.0285070104);(100.0187241,0.013104919);(101.0391252,0.2465358469);(102.0343741,0.0323837961);(103.0547752,1.945856287);(104.0500242,0.1783833957);(113.0391252,0.9810440209);(114.0343741,0.1367039103);(130.0656743,93.7223498) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (26.003074,5.317572547);(28.01872406,0.80709307);(39.0234751,0.1056239984);(40.01872406,1.863456556);(41.03912516,0.0324058354);(49.00782503,0.0331111215);(50.003074,0.0216328174);(51.0234751,0.0983063956);(52.01872406,0.1223779595);(53.03912516,0.0122857721);(63.0234751,0.0638412426);(64.01872406,0.0629737347);(65.03912516,0.1446250469);(66.03437413,0.1446250469);(74.003074,0.0096402954);(76.01872406,0.032803793);(77.03912516,0.5067296078);(78.03437413,0.0936688525);(79.05477522,0.0130505234);(80.05002419,0.0122857721);(88.01872406,0.0311108689);(89.03912516,0.424054409);(90.03437413,0.176512891);(100.0187241,0.1781635397);(101.0391252,5.923638082);(102.0343741,0.2498372712);(103.0547752,4.471426451);(104.0500242,0.4300438644);(113.0391252,5.252650258);(114.0343741,0.5394828545);(130.0656743,72.82496952) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,9.341518717);(28.01872406,1.231236763);(39.0234751,0.4653214589);(40.01872406,14.31890291);(41.03912516,0.2873629301);(49.00782503,0.4548492007);(50.003074,1.707792964);(51.0234751,1.27087303);(52.01872406,1.840160873);(63.0234751,0.2757397268);(65.03912516,0.3096025232);(66.03437413,0.3096025232);(74.003074,0.1772109732);(75.0234751,0.6067762442);(76.01872406,0.2528135427);(77.03912516,8.770562353);(78.03437413,0.5162204696);(79.05477522,0.4484801409);(80.05002419,0.1768210425);(87.0234751,0.5281299271);(88.01872406,0.8347604451);(89.03912516,8.800905981);(90.03437413,0.4042279987);(100.0187241,0.8369370446);(101.0391252,2.542597999);(102.0343741,1.407804154);(103.0547752,18.37530458);(104.0500242,1.775585673);(113.0391252,9.362144389);(114.0343741,2.662522466);(130.0656743,9.707230956) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (91.05423,52.66);(91.05423,52.66);(91.05423,52.66);(91.05423,52.66);(105.06988,35.69);(105.06988,35.69);(105.06988,35.69);(105.06988,35.69);(132.08078,100.0);(132.08078,100.0);(132.08078,100.0);(132.08078,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (77.03858,53.9);(77.03858,53.9);(79.05423,23.31);(79.05423,23.31);(79.05423,23.31);(91.05423,44.24);(91.05423,44.24);(91.05423,44.24);(91.05423,44.24);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(130.06513,16.17);(130.06513,16.17);(130.06513,16.17) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,12.5);(51.02293,13.93);(63.02293,16.52);(65.03858,100.0);(65.03858,100.0);(75.02293,13.84);(75.02293,13.84);(77.03858,50.54);(77.03858,50.54);(78.03383,10.74);(79.05423,22.78);(79.05423,22.78);(79.05423,22.78);(89.03858,22.06);(89.03858,22.06);(89.03858,22.06);(89.03858,22.06);(90.03383,11.31);(90.03383,11.31);(91.05423,86.83);(91.05423,86.83);(91.05423,86.83);(91.05423,86.83) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (130.06622,100.0);(130.06622,100.0);(130.06622,100.0);(130.06622,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (77.03967,8.27);(77.03967,8.27);(103.05532,14.61);(103.05532,14.61);(103.05532,14.61);(103.05532,14.61);(130.06622,100.0);(130.06622,100.0);(130.06622,100.0);(130.06622,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (50.00362,6.05);(63.02402,7.0);(64.01927,12.64);(76.01927,5.87);(77.03967,100.0);(77.03967,100.0);(88.01927,22.44);(101.03967,7.6);(101.03967,7.6);(101.03967,7.6);(102.03492,11.85);(102.03492,11.85);(114.03492,8.93);(114.03492,8.93);(114.03492,8.93);(130.06622,7.55);(130.06622,7.55);(130.06622,7.55);(130.06622,7.55) |
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