| SpectraBase Compound ID | 5ozCk4yesiN |
|---|---|
| InChI | InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,11H2,1H3 |
| InChIKey | DTIYYWNOEAWKNZ-UHFFFAOYSA-N |
| Mol Weight | 176.17 g/mol |
| Molecular Formula | C9H8N2O2 |
| Exact Mass | 176.058578 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 16nOkTw4aW1 |
|---|---|
| Name | Methyl-3-amino-4-cyanobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.058577504 u |
| Formula | C9H8N2O2 |
| InChI | InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,11H2,1H3 |
| InChIKey | DTIYYWNOEAWKNZ-UHFFFAOYSA-N |
| Molecular Weight | 176.175 g/mol |
| SMILES | COC(=O)C1=CC(N)=C(C#N)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.813166 |