| SpectraBase Spectrum ID |
JImTrR4ozWy |
| Name |
3-Methylbenzonitrile |
| CAS Registry Number |
620-22-4 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
117.057849229 u |
| Formula |
C8H7N |
| InChI |
InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3 |
| InChIKey |
BOHCMQZJWOGWTA-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
117.151 g/mol |
| Nominal Mass |
117 u |
| Quality |
941 |
| Retention Index |
1092 |
| SMILES |
C1(=CC(=CC=C1)C)C#N |
| SPLASH |
splash10-014i-9700000000-27d642698236fc2cccac |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Benzonitrile,3-methyl- |
| Technique |
GC/MS |
| Wiley ID |
DD2024_005446 |
