| SpectraBase Compound ID | W8oecB0wNw |
|---|---|
| InChI | InChI=1S/C17H21BrO4/c1-2-3-4-5-6-13-21-16(19)11-12-17(20)22-15-9-7-14(18)8-10-15/h7-12H,2-6,13H2,1H3/b12-11+ |
| InChIKey | BIBYBNIONPMKIP-VAWYXSNFSA-N |
| Mol Weight | 369.26 g/mol |
| Molecular Formula | C17H21BrO4 |
| Exact Mass | 368.062322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CYSPa5Z6mi3 |
|---|---|
| Name | Fumaric acid, 4-bromophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.062322152 u |
| Formula | C17H21BrO4 |
| InChI | InChI=1S/C17H21BrO4/c1-2-3-4-5-6-13-21-16(19)11-12-17(20)22-15-9-7-14(18)8-10-15/h7-12H,2-6,13H2,1H3/b12-11+ |
| InChIKey | BIBYBNIONPMKIP-VAWYXSNFSA-N |
| Molecular Weight | 369.255 g/mol |
| SMILES | CCCCCCCOC(\C=C\C(OC1=CC=C(C=C1)Br)=O)=O |