| SpectraBase Compound ID | 6ikiWHxZU0y |
|---|---|
| InChI | InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3 |
| InChIKey | QKJPXROEIJPNHG-UHFFFAOYSA-N |
| Mol Weight | 173.26 g/mol |
| Molecular Formula | C12H15N |
| Exact Mass | 173.120449 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 5mkbdajJcox |
|---|---|
| Name | (p-Tert-butylphenyl)acetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 173.120449487 u |
| Formula | C12H15N |
| InChI | InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3 |
| InChIKey | QKJPXROEIJPNHG-UHFFFAOYSA-N |
| Molecular Weight | 173.259 g/mol |
| SMILES | C=1C(=CC=C(C1)C(C)(C)C)CC#N |
| Spectrum/Structure Validation Score (Raman) | 0.966075 |