| SpectraBase Compound ID | EOQB8T1KUP |
|---|---|
| InChI | InChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3 |
| InChIKey | RNDCUHACESDKAR-UHFFFAOYSA-N |
| Mol Weight | 187.24 g/mol |
| Molecular Formula | C12H13NO |
| Exact Mass | 187.099714 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | EhRWcPe4ibW |
|---|---|
| Name | 4-Cyano-2-methyl-2-phenylbutyraldehyde |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 187.099714042 u |
| Formula | C12H13NO |
| InChI | InChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3 |
| InChIKey | RNDCUHACESDKAR-UHFFFAOYSA-N |
| Molecular Weight | 187.242 g/mol |
| SMILES | C=1C(=CC=CC1)C(CCC#N)(C=O)C |
| Spectrum/Structure Validation Score (Raman) | 0.983262 |