| SpectraBase Spectrum ID |
4aTGlPkv1jD |
| Name |
4-[[(E)-3,3-dimethylbut-1-enyl]sulfanylmethyl]benzenecarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
231.108170725 u |
| Formula |
C14H17NS |
| InChI |
InChI=1S/C14H17NS/c1-14(2,3)8-9-16-11-13-6-4-12(10-15)5-7-13/h4-9H,11H2,1-3H3/b9-8+ |
| InChIKey |
JRLBMMUYXWYOSJ-CMDGGOBGSA-N |
| Molecular Weight |
231.357 g/mol |
| SMILES |
C(#N)C=1C=CC(=CC1)CS\C=C\C(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.918275 |
![4-[[(E)-3,3-dimethylbut-1-enyl]sulfanylmethyl]benzenecarbonitrile](/api/spectrum/4aTGlPkv1jD/structure.png?h=300&w=458 "4-[[(E)-3,3-dimethylbut-1-enyl]sulfanylmethyl]benzenecarbonitrile")
