| SpectraBase Spectrum ID |
7y4IrJTn9mK |
| Name |
Benzoic acid, 2-(2-carboxyethenyl)-6-methoxy-4-methyl-, 1-methyl ester, (E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
250.084123546 u |
| Formula |
C13H14O5 |
| InChI |
InChI=1S/C13H14O5/c1-8-6-9(4-5-11(14)15)12(13(16)18-3)10(7-8)17-2/h4-7H,1-3H3,(H,14,15)/b5-4+ |
| InChIKey |
ATJFASRWRPLFTM-SNAWJCMRSA-N |
| Molecular Weight |
250.250 g/mol |
| SMILES |
C=1(C(\C=C\C(=O)O)=CC(=CC1OC)C)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973042 |
