| SpectraBase Compound ID | DKL5l6G0ZCY |
|---|---|
| InChI | InChI=1S/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChIKey | QNUWEXSGZVBMDV-UHFFFAOYSA-N |
| Mol Weight | 180.16 g/mol |
| Molecular Formula | C9H8O4 |
| Exact Mass | 180.042259 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5UqAQQj0hwu |
|---|---|
| Name | 3-(Carboxymethyl)benzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 180.042258734 u |
| Formula | C9H8O4 |
| InChI | InChI=1S/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChIKey | QNUWEXSGZVBMDV-UHFFFAOYSA-N |
| Molecular Weight | 180.159 g/mol |
| SMILES | C(O)(=O)CC1=CC(C(O)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.881152 |