| SpectraBase Compound ID | 3YHeGAJbSHk |
|---|---|
| InChI | InChI=1S/C18H19NO2/c1-13(2)5-10-17(11-14(3)4)21-18(20)16-8-6-15(12-19)7-9-16/h6-9,14,17H,1,11H2,2-4H3 |
| InChIKey | NUJGCPSYGPBEBN-UHFFFAOYSA-N |
| Mol Weight | 281.36 g/mol |
| Molecular Formula | C18H19NO2 |
| Exact Mass | 281.141579 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JULqryLvtP5 |
|---|---|
| Name | 4-Cyanobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 281.141578854 u |
| Formula | C18H19NO2 |
| InChI | InChI=1S/C18H19NO2/c1-13(2)5-10-17(11-14(3)4)21-18(20)16-8-6-15(12-19)7-9-16/h6-9,14,17H,1,11H2,2-4H3 |
| InChIKey | NUJGCPSYGPBEBN-UHFFFAOYSA-N |
| SMILES | C1(=CC=C(C=C1)C(OC(CC(C)C)C#CC(=C)C)=O)C#N |