| SpectraBase Compound ID | H7WWwVKFk2P |
|---|---|
| InChI | InChI=1S/C14H13Cl3O4/c1-2-3-6-20-12(18)4-5-13(19)21-14-10(16)7-9(15)8-11(14)17/h4-5,7-8H,2-3,6H2,1H3/b5-4+ |
| InChIKey | FDIOBAMAUYBXQM-SNAWJCMRSA-N |
| Mol Weight | 351.61 g/mol |
| Molecular Formula | C14H13Cl3O4 |
| Exact Mass | 349.987942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ICw5z4NjJzc |
|---|---|
| Name | Fumaric acid, butyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 349.987941995 u |
| Formula | C14H13Cl3O4 |
| InChI | InChI=1S/C14H13Cl3O4/c1-2-3-6-20-12(18)4-5-13(19)21-14-10(16)7-9(15)8-11(14)17/h4-5,7-8H,2-3,6H2,1H3/b5-4+ |
| InChIKey | FDIOBAMAUYBXQM-SNAWJCMRSA-N |
| Molecular Weight | 351.613 g/mol |
| SMILES | C(\C=C\C(OCCCC)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O |