| SpectraBase Spectrum ID |
8i4RJUEcNkT |
| Name |
4-Cyanobenzoic acid, 3-methyl-2-enyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
215.094628661 u |
| Formula |
C13H13NO2 |
| InChI |
InChI=1S/C13H13NO2/c1-10(2)7-8-16-13(15)12-5-3-11(9-14)4-6-12/h3-7H,8H2,1-2H3 |
| InChIKey |
DLINGEMBUUQSLN-UHFFFAOYSA-N |
| Molecular Weight |
215.252 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC=C(C)C)=O)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835197 |
