| SpectraBase Spectrum ID |
446BUV64j8U |
| Name |
2-Cyano-2-phenyl-butyric acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
203.094628661 u |
| Formula |
C12H13NO2 |
| InChI |
InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3 |
| InChIKey |
QCQKFMJKGAXAMV-UHFFFAOYSA-N |
| Molecular Weight |
203.241 g/mol |
| SMILES |
C(C(=O)OC)(C#N)(C=1C=CC=CC1)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.811302 |
