| SpectraBase Compound ID | LKhqFcmxA9K |
|---|---|
| InChI | InChI=1S/C15H11NO/c1-11-3-2-4-14(9-11)15(17)13-7-5-12(10-16)6-8-13/h2-9H,1H3 |
| InChIKey | HZYDTWITIQTISZ-UHFFFAOYSA-N |
| Mol Weight | 221.26 g/mol |
| Molecular Formula | C15H11NO |
| Exact Mass | 221.084064 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7YGuVtpYHJn |
|---|---|
| Name | 4-(3-Methylbenzoyl)benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 221.084063977 u |
| Formula | C15H11NO |
| InChI | InChI=1S/C15H11NO/c1-11-3-2-4-14(9-11)15(17)13-7-5-12(10-16)6-8-13/h2-9H,1H3 |
| InChIKey | HZYDTWITIQTISZ-UHFFFAOYSA-N |
| Molecular Weight | 221.259 g/mol |
| SMILES | C(C=1C=CC(=CC1)C(C=1C=C(C=CC1)C)=O)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887549 |