SpectraBase Spectrum ID |
K5BjPRLurNX |
Name |
2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl 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/c1-3-16-13(15)12(9-14)8-11-6-4-5-10(2)7-11/h4-8H,3H2,1-2H3/b12-8+ |
InChIKey |
BVWIYLDDGGMWEJ-XYOKQWHBSA-N |
Molecular Weight |
215.252 g/mol |
SMILES |
CC1=CC=CC(=C1)\C=C/(C#N)C(OCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950078 |