| SpectraBase Compound ID | HBhmxihPYTX |
|---|---|
| InChI | InChI=1S/C20H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3 |
| InChIKey | PHBTXXYCGWEFDW-UHFFFAOYSA-N |
| Mol Weight | 379.34 g/mol |
| Molecular Formula | C20H27BrO2 |
| Exact Mass | 378.119443 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GZm7P9lkZjJ |
|---|---|
| Name | 4-Bromobenzoic acid, tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 378.119443107 u |
| Formula | C20H27BrO2 |
| InChI | InChI=1S/C20H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3 |
| InChIKey | PHBTXXYCGWEFDW-UHFFFAOYSA-N |
| Molecular Weight | 379.338 g/mol |
| SMILES | C1=C(C=CC(=C1)C(=O)OCC#CCCCCCCCCCC)Br |