| SpectraBase Compound ID | vNUtK6K9RI |
|---|---|
| InChI | InChI=1S/C21H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-21(23)20-15-13-19(18-22)14-16-20/h13-16H,2-10,17H2,1H3 |
| InChIKey | OEEANJGYVSZIIE-UHFFFAOYSA-N |
| Mol Weight | 325.45 g/mol |
| Molecular Formula | C21H27NO2 |
| Exact Mass | 325.204179 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ARcocwVfc4k |
|---|---|
| Name | 4-Cyanobenzoic acid, tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 325.204179111 u |
| Formula | C21H27NO2 |
| InChI | InChI=1S/C21H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-21(23)20-15-13-19(18-22)14-16-20/h13-16H,2-10,17H2,1H3 |
| InChIKey | OEEANJGYVSZIIE-UHFFFAOYSA-N |
| Molecular Weight | 325.452 g/mol |
| SMILES | C1=C(C=CC(=C1)C(=O)OCC#CCCCCCCCCCC)C#N |