| SpectraBase Compound ID | DZOhWF6SCNM |
|---|---|
| InChI | InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3 |
| InChIKey | NLFIMXLLXGTDME-UHFFFAOYSA-N |
| Mol Weight | 127.14 g/mol |
| Molecular Formula | C6H9NO2 |
| Exact Mass | 127.063329 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | JGGo2DBD8cS |
|---|---|
| Name | Cyanoacetic acid, propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 127.063328532 u |
| Formula | C6H9NO2 |
| InChI | InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3 |
| InChIKey | NLFIMXLLXGTDME-UHFFFAOYSA-N |
| Molecular Weight | 127.143 g/mol |
| SMILES | C(C#N)C(OCCC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.981829 |