| SpectraBase Compound ID | 9wHTZAWuLlI |
|---|---|
| InChI | InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3 |
| InChIKey | XSNUGLQVCGENEM-UHFFFAOYSA-N |
| Mol Weight | 175.19 g/mol |
| Molecular Formula | C10H9NO2 |
| Exact Mass | 175.063329 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IG8AoB9iAzM |
|---|---|
| Name | Methyl 3-(cyanomethyl)benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.063328532 u |
| Formula | C10H9NO2 |
| InChI | InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3 |
| InChIKey | XSNUGLQVCGENEM-UHFFFAOYSA-N |
| Molecular Weight | 175.187 g/mol |
| SMILES | C1(=CC=CC(=C1)C(OC)=O)CC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.815693 |