| SpectraBase Spectrum ID |
Bv8IaPupwQ3 |
| Name |
2-Propenoic acid, 2-cyano-3-(3-cyanophenyl)-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.074227568 u |
| Formula |
C13H10N2O2 |
| InChI |
InChI=1S/C13H10N2O2/c1-2-17-13(16)12(9-15)7-10-4-3-5-11(6-10)8-14/h3-7H,2H2,1H3/b12-7+ |
| InChIKey |
IUQFOTOMLHSZIN-KPKJPENVSA-N |
| Molecular Weight |
226.235 g/mol |
| SMILES |
C1(=CC(=CC=C1)\C=C/(C#N)C(OCC)=O)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896498 |
