| SpectraBase Compound ID | GMRQyR7XzV5 |
|---|---|
| InChI | InChI=1S/C16H19BrO4/c1-2-3-4-11-20-15(18)9-10-16(19)21-12-13-5-7-14(17)8-6-13/h5-10H,2-4,11-12H2,1H3/b10-9+ |
| InChIKey | QRVQTQWLIPVHRK-MDZDMXLPSA-N |
| Mol Weight | 355.23 g/mol |
| Molecular Formula | C16H19BrO4 |
| Exact Mass | 354.046672 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7rbVsJweBUz |
|---|---|
| Name | Fumaric acid, 4-bromobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.046672088 u |
| Formula | C16H19BrO4 |
| InChI | InChI=1S/C16H19BrO4/c1-2-3-4-11-20-15(18)9-10-16(19)21-12-13-5-7-14(17)8-6-13/h5-10H,2-4,11-12H2,1H3/b10-9+ |
| InChIKey | QRVQTQWLIPVHRK-MDZDMXLPSA-N |
| Molecular Weight | 355.228 g/mol |
| SMILES | C(\C=C\C(OCC1=CC=C(C=C1)Br)=O)(OCCCCC)=O |