| SpectraBase Compound ID | CQzBiMaJ9gW |
|---|---|
| InChI | InChI=1S/C19H26BrFO4/c1-2-3-4-5-8-13-24-18(22)9-6-7-10-19(23)25-17-12-11-15(21)14-16(17)20/h11-12,14H,2-10,13H2,1H3 |
| InChIKey | KQISBKPGCZMYBR-UHFFFAOYSA-N |
| Mol Weight | 417.32 g/mol |
| Molecular Formula | C19H26BrFO4 |
| Exact Mass | 416.09985 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7rOCrfUznRP |
|---|---|
| Name | Adipic acid, 2-bromo-4-fluorophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.099850476 u |
| Formula | C19H26BrFO4 |
| InChI | InChI=1S/C19H26BrFO4/c1-2-3-4-5-8-13-24-18(22)9-6-7-10-19(23)25-17-12-11-15(21)14-16(17)20/h11-12,14H,2-10,13H2,1H3 |
| InChIKey | KQISBKPGCZMYBR-UHFFFAOYSA-N |
| Molecular Weight | 417.315 g/mol |
| SMILES | C(OC(CCCCC(=O)OC1=CC=C(C=C1Br)F)=O)CCCCCC |