| SpectraBase Spectrum ID |
6tYLgm6lh4g |
| Name |
Ethyl 4-bromo-alpha-cyano-beta-methyl-cis-cinnamate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
293.005141628 u |
| Formula |
C13H12BrNO2 |
| InChI |
InChI=1S/C13H12BrNO2/c1-3-17-13(16)12(8-15)9(2)10-4-6-11(14)7-5-10/h4-7H,3H2,1-2H3/b12-9- |
| InChIKey |
ASDNBQXYDPUCHU-XFXZXTDPSA-N |
| SMILES |
C1=C(C=CC(=C1)Br)\C(=C/(C(=O)OCC)C#N)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898077 |
