| SpectraBase Compound ID | 90DAtlAIrQg |
|---|---|
| InChI | InChI=1S/C14H11Cl5O4/c1-6(2)5-22-7(20)3-4-8(21)23-14-12(18)10(16)9(15)11(17)13(14)19/h3-4,6H,5H2,1-2H3/b4-3+ |
| InChIKey | RRORQPBYPGTCSN-ONEGZZNKSA-N |
| Mol Weight | 420.5 g/mol |
| Molecular Formula | C14H11Cl5O4 |
| Exact Mass | 417.909997 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 98ZfzEtqsFl |
|---|---|
| Name | Fumaric acid, isobutyl pentachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 417.909997330 u |
| Formula | C14H11Cl5O4 |
| InChI | InChI=1S/C14H11Cl5O4/c1-6(2)5-22-7(20)3-4-8(21)23-14-12(18)10(16)9(15)11(17)13(14)19/h3-4,6H,5H2,1-2H3/b4-3+ |
| InChIKey | RRORQPBYPGTCSN-ONEGZZNKSA-N |
| Molecular Weight | 420.503 g/mol |
| SMILES | C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)(\C=C\C(OCC(C)C)=O)=O |