| SpectraBase Compound ID | 335MH03vd9B |
|---|---|
| InChI | InChI=1S/C12H13NO/c1-12(2,3)11-5-4-9(8-14)6-10(11)7-13/h4-6,8H,1-3H3 |
| InChIKey | CYKGYQMNQAXTEN-UHFFFAOYSA-N |
| Mol Weight | 187.24 g/mol |
| Molecular Formula | C12H13NO |
| Exact Mass | 187.099714 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9EYVl2ienYf |
|---|---|
| Name | 3-Cyano-4-(1,1-dimethylethyl)benzaldehyde |
| 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(2,3)11-5-4-9(8-14)6-10(11)7-13/h4-6,8H,1-3H3 |
| InChIKey | CYKGYQMNQAXTEN-UHFFFAOYSA-N |
| Molecular Weight | 187.242 g/mol |
| SMILES | C(C=1C=C(C(=CC1)C(C)(C)C)C#N)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96357 |