| SpectraBase Compound ID | 1POJV1KOgL1 |
|---|---|
| InChI | InChI=1S/C11H13N/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3 |
| InChIKey | GDMNROWUYDCXRE-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 | E8GcoGcWrLF |
|---|---|
| Name | 3-Methyl-3-phenylbutyronitrile |
| 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/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3 |
| InChIKey | GDMNROWUYDCXRE-UHFFFAOYSA-N |
| Molecular Weight | 159.232 g/mol |
| SMILES | C=1C(=CC=CC1)C(CC#N)(C)C |
| Spectrum/Structure Validation Score (Raman) | 0.9913 |