| SpectraBase Compound ID | JLbrGs0opYF |
|---|---|
| InChI | InChI=1S/C21H33BrO2/c1-3-5-6-7-8-9-10-11-12-15-18(4-2)24-21(23)19-16-13-14-17-20(19)22/h13-14,16-18H,3-12,15H2,1-2H3 |
| InChIKey | XWRAVAKQMLKPSD-UHFFFAOYSA-N |
| Mol Weight | 397.4 g/mol |
| Molecular Formula | C21H33BrO2 |
| Exact Mass | 396.166393 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8N8oOL9YCjd |
|---|---|
| Name | 2-Bromobenzoic acid, 3-tetradecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.166393301 u |
| Formula | C21H33BrO2 |
| InChI | InChI=1S/C21H33BrO2/c1-3-5-6-7-8-9-10-11-12-15-18(4-2)24-21(23)19-16-13-14-17-20(19)22/h13-14,16-18H,3-12,15H2,1-2H3 |
| InChIKey | XWRAVAKQMLKPSD-UHFFFAOYSA-N |
| Molecular Weight | 397.397 g/mol |
| SMILES | C1=C(C(C(OC(CC)CCCCCCCCCCC)=O)=CC=C1)Br |