| SpectraBase Compound ID | 6NJ8ulcjUzq |
|---|---|
| InChI | InChI=1S/C16H13Cl3O4/c1-3-5-11(4-2)22-14(20)6-7-15(21)23-16-12(18)8-10(17)9-13(16)19/h6-9,11H,4H2,1-2H3/b7-6+ |
| InChIKey | IRZKPHVZWFPEKE-VOTSOKGWSA-N |
| Mol Weight | 375.64 g/mol |
| Molecular Formula | C16H13Cl3O4 |
| Exact Mass | 373.987942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7A19rYIikZe |
|---|---|
| Name | Fumaric acid, 2,4,6-trichlorophenyl hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 373.987941995 u |
| Formula | C16H13Cl3O4 |
| InChI | InChI=1S/C16H13Cl3O4/c1-3-5-11(4-2)22-14(20)6-7-15(21)23-16-12(18)8-10(17)9-13(16)19/h6-9,11H,4H2,1-2H3/b7-6+ |
| InChIKey | IRZKPHVZWFPEKE-VOTSOKGWSA-N |
| Molecular Weight | 375.635 g/mol |
| SMILES | C(\C=C\C(OC(CC)C#CC)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O |