| SpectraBase Compound ID | 6msiAlZtF93 |
|---|---|
| InChI | InChI=1S/C8H11NO2/c1-3-4-5-7(6-9)8(10)11-2/h5H,3-4H2,1-2H3/b7-5+ |
| InChIKey | LVYSUCUZCFLAET-FNORWQNLSA-N |
| Mol Weight | 153.18 g/mol |
| Molecular Formula | C8H11NO2 |
| Exact Mass | 153.078979 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | L90mxHUTbqz |
|---|---|
| Name | (E)-2-Cyano-2-hexenoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 153.078978596 u |
| Formula | C8H11NO2 |
| InChI | InChI=1S/C8H11NO2/c1-3-4-5-7(6-9)8(10)11-2/h5H,3-4H2,1-2H3/b7-5+ |
| InChIKey | LVYSUCUZCFLAET-FNORWQNLSA-N |
| Molecular Weight | 153.181 g/mol |
| SMILES | C(\C(=C\CCC)C#N)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974366 |