| SpectraBase Compound ID | 9BwLlKOg6gj |
|---|---|
| InChI | InChI=1S/C22H31BrO4/c1-2-3-4-5-6-7-8-9-10-11-18-26-21(24)16-17-22(25)27-20-14-12-19(23)13-15-20/h12-17H,2-11,18H2,1H3/b17-16+ |
| InChIKey | QHQFEHKLRHGGGL-WUKNDPDISA-N |
| Mol Weight | 439.39 g/mol |
| Molecular Formula | C22H31BrO4 |
| Exact Mass | 438.140572 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KpPsCmqchdc |
|---|---|
| Name | Fumaric acid, 4-bromophenyl dodecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.140572474 u |
| Formula | C22H31BrO4 |
| InChI | InChI=1S/C22H31BrO4/c1-2-3-4-5-6-7-8-9-10-11-18-26-21(24)16-17-22(25)27-20-14-12-19(23)13-15-20/h12-17H,2-11,18H2,1H3/b17-16+ |
| InChIKey | QHQFEHKLRHGGGL-WUKNDPDISA-N |
| Molecular Weight | 439.390 g/mol |
| SMILES | C(CCOC(\C=C\C(OC1=CC=C(C=C1)Br)=O)=O)CCCCCCCCC |