| SpectraBase Compound ID | L9S3ept404E |
|---|---|
| InChI | InChI=1S/C6H7NO2/c1-9-6(8)4-2-3-5-7/h2-3H,4H2,1H3/b3-2+ |
| InChIKey | GBFAWZVRQCFBRW-NSCUHMNNSA-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 | 9ytUMcvWPAd |
|---|---|
| Name | Methyl-(E)-4-cyano-3-butenoate |
| 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/c1-9-6(8)4-2-3-5-7/h2-3H,4H2,1H3/b3-2+ |
| InChIKey | GBFAWZVRQCFBRW-NSCUHMNNSA-N |
| Molecular Weight | 125.127 g/mol |
| SMILES | C(#N)\C=C\CC(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903329 |