| SpectraBase Compound ID | GBIAqolynix |
|---|---|
| InChI | InChI=1S/C13H13Cl3O4/c1-2-19-12(17)4-3-5-13(18)20-11-7-9(15)8(14)6-10(11)16/h6-7H,2-5H2,1H3 |
| InChIKey | LXXONXBNPMZOTB-UHFFFAOYSA-N |
| Mol Weight | 339.6 g/mol |
| Molecular Formula | C13H13Cl3O4 |
| Exact Mass | 337.987942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K3KAxsS04Ue |
|---|---|
| Name | Glutaric acid, ethyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 337.987941995 u |
| Formula | C13H13Cl3O4 |
| InChI | InChI=1S/C13H13Cl3O4/c1-2-19-12(17)4-3-5-13(18)20-11-7-9(15)8(14)6-10(11)16/h6-7H,2-5H2,1H3 |
| InChIKey | LXXONXBNPMZOTB-UHFFFAOYSA-N |
| Molecular Weight | 339.602 g/mol |
| SMILES | C1(=CC(Cl)=C(OC(=O)CCCC(OCC)=O)C=C1Cl)Cl |