| SpectraBase Spectrum ID |
Je2EQ9s41N6 |
| Name |
2-Propenoic acid, 3-(5-amino-2-chlorophenyl)-2-cyano-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
236.035255236 u |
| Formula |
C11H9ClN2O2 |
| InChI |
InChI=1S/C11H9ClN2O2/c1-16-11(15)8(6-13)4-7-5-9(14)2-3-10(7)12/h2-5H,14H2,1H3/b8-4+ |
| InChIKey |
GMBWTVQNBNXPTC-XBXARRHUSA-N |
| SMILES |
NC=1C=C(C(=CC1)Cl)\C=C\(C(OC)=O)C#N |
| Spectrum/Structure Validation Score (Raman) |
0.793701 |
