| SpectraBase Spectrum ID |
DH9aCeHSf3H |
| Name |
Methyl 2,4-dichloroasterrate, 2ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
514.043352234 u |
| Formula |
C22H20Cl2O10 |
| InChI |
InChI=1S/C22H20Cl2O10/c1-9-16(23)19(33-11(3)26)15(22(28)31-6)20(17(9)24)34-18-13(21(27)30-5)7-12(32-10(2)25)8-14(18)29-4/h7-8H,1-6H3 |
| InChIKey |
DWUALSOOXSZDBF-UHFFFAOYSA-N |
| Molecular Weight |
515.298 g/mol |
| SMILES |
C(C1=C(C(=C(C(=C1OC1=C(C=C(C=C1C(=O)OC)OC(=O)C)OC)Cl)C)Cl)OC(=O)C)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86099 |
