| SpectraBase Compound ID | 3ryspPmu7ub |
|---|---|
| InChI | InChI=1S/C9H8N2O2/c1-5(12)7-2-6(4-10)8(11)3-9(7)13/h2-3,13H,11H2,1H3 |
| InChIKey | VAXODCHUNJTZSO-UHFFFAOYSA-N |
| Mol Weight | 176.18 g/mol |
| Molecular Formula | C9H8N2O2 |
| Exact Mass | 176.058578 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ftXhFTJ5RI |
|---|---|
| Name | Benzonitrile, 5-acetyl-2-amino-4-hydroxy- |
| 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/c1-5(12)7-2-6(4-10)8(11)3-9(7)13/h2-3,13H,11H2,1H3 |
| InChIKey | VAXODCHUNJTZSO-UHFFFAOYSA-N |
| Molecular Weight | 176.175 g/mol |
| SMILES | C1(=C(C=C(C(=C1)O)C(=O)C)C#N)N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.920824 |