| SpectraBase Spectrum ID |
5YqvgL3H1nx |
| Name |
5-Cyano-1,3-benzenedicarboxylic acid, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
219.053157770 u |
| Formula |
C11H9NO4 |
| InChI |
InChI=1S/C11H9NO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,1-2H3 |
| InChIKey |
VCBJSDVXWATFEQ-UHFFFAOYSA-N |
| Molecular Weight |
219.196 g/mol |
| SMILES |
COC(=O)C1=CC(C(OC)=O)=CC(C#N)=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88235 |
