| SpectraBase Compound ID | DQUA42NbxAU |
|---|---|
| InChI | InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3 |
| InChIKey | TWAMXXLZDQNMCF-UHFFFAOYSA-N |
| Mol Weight | 179.22 g/mol |
| Molecular Formula | C10H13NO2 |
| Exact Mass | 179.094629 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ffhv6N4W6B4 |
|---|---|
| Name | 3-Anilinopropanoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.094628661 u |
| Formula | C10H13NO2 |
| InChI | InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3 |
| InChIKey | TWAMXXLZDQNMCF-UHFFFAOYSA-N |
| Molecular Weight | 179.219 g/mol |
| SMILES | C1(NCCC(=O)OC)=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870696 |