| SpectraBase Compound ID | 312kqMXQ2gm |
|---|---|
| InChI | InChI=1S/C6H7NO2/c1-5(4-7)2-3-6(8)9/h1-3H2,(H,8,9) |
| InChIKey | DJICJZYVIVAFRT-UHFFFAOYSA-N |
| Mol Weight | 125.13 g/mol |
| Molecular Formula | C6H7NO2 |
| Exact Mass | 125.047678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8T4PLYHQJ68 |
|---|---|
| Name | 4-Cyano-4-pentenoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 125.047678467 u |
| Formula | C6H7NO2 |
| InChI | InChI=1S/C6H7NO2/c1-5(4-7)2-3-6(8)9/h1-3H2,(H,8,9) |
| InChIKey | DJICJZYVIVAFRT-UHFFFAOYSA-N |
| Molecular Weight | 125.127 g/mol |
| SMILES | C(#N)C(=C)CCC(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.943211 |