| SpectraBase Compound ID | IJFCoV9zB0v |
|---|---|
| InChI | InChI=1S/C17H11NO2/c1-20-17(19)16-5-3-2-4-15(16)11-10-13-6-8-14(12-18)9-7-13/h2-9H,1H3 |
| InChIKey | JTQUDJJDOJNBID-UHFFFAOYSA-N |
| Mol Weight | 261.28 g/mol |
| Molecular Formula | C17H11NO2 |
| Exact Mass | 261.078979 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6l9kEf4VdWw |
|---|---|
| Name | Methyl 2-((4-cyanophenyl)ethynyl)benzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 261.078978596 u |
| Formula | C17H11NO2 |
| InChI | InChI=1S/C17H11NO2/c1-20-17(19)16-5-3-2-4-15(16)11-10-13-6-8-14(12-18)9-7-13/h2-9H,1H3 |
| InChIKey | JTQUDJJDOJNBID-UHFFFAOYSA-N |
| SMILES | C(C=1C(=CC=CC1)C#CC=1C=CC(=CC1)C#N)(=O)OC |