| SpectraBase Compound ID | CPBwbdN1xNJ |
|---|---|
| InChI | InChI=1S/C17H20Cl2O4/c1-3-4-5-7-12(2)22-15(20)10-11-16(21)23-17-13(18)8-6-9-14(17)19/h6,8-12H,3-5,7H2,1-2H3/b11-10+ |
| InChIKey | QYMWSNKZHALFEA-ZHACJKMWSA-N |
| Mol Weight | 359.25 g/mol |
| Molecular Formula | C17H20Cl2O4 |
| Exact Mass | 358.073865 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jm1ugitITbg |
|---|---|
| Name | Fumaric acid, 2,6-dichlorophenyl hept-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.073864520 u |
| Formula | C17H20Cl2O4 |
| InChI | InChI=1S/C17H20Cl2O4/c1-3-4-5-7-12(2)22-15(20)10-11-16(21)23-17-13(18)8-6-9-14(17)19/h6,8-12H,3-5,7H2,1-2H3/b11-10+ |
| InChIKey | QYMWSNKZHALFEA-ZHACJKMWSA-N |
| Molecular Weight | 359.249 g/mol |
| SMILES | C(\C=C\C(OC(C)CCCCC)=O)(OC1=C(C=CC=C1Cl)Cl)=O |