| SpectraBase Compound ID | Is5LAUvadc3 |
|---|---|
| InChI | InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3 |
| InChIKey | IVLKDYOTZMFMLO-UHFFFAOYSA-N |
| Mol Weight | 159.19 g/mol |
| Molecular Formula | C10H9NO |
| Exact Mass | 159.068414 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AmYkCUVX0EH |
|---|---|
| Name | 3-Toluoylacetonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 159.068413913 u |
| Formula | C10H9NO |
| InChI | InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3 |
| InChIKey | IVLKDYOTZMFMLO-UHFFFAOYSA-N |
| Molecular Weight | 159.188 g/mol |
| SMILES | C1=C(C=C(C=C1)C)C(=O)CC#N |