| SpectraBase Compound ID | NPMwYuSIak |
|---|---|
| InChI | InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3 |
| InChIKey | KGZNJCXNPLUEQS-UHFFFAOYSA-N |
| Mol Weight | 159.23 g/mol |
| Molecular Formula | C11H13N |
| Exact Mass | 159.104799 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 9P03ZiF3QuX |
|---|---|
| Name | Benzonitrile, 4-butyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 159.104799423 u |
| Formula | C11H13N |
| InChI | InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3 |
| InChIKey | KGZNJCXNPLUEQS-UHFFFAOYSA-N |
| Molecular Weight | 159.232 g/mol |
| SMILES | C(CCC1=CC=C(C=C1)C#N)C |
| Spectrum/Structure Validation Score (Raman) | 0.992459 |