| SpectraBase Spectrum ID |
HehEjuTvRE8 |
| Name |
4'-Acetoxy-7-hydroxy-6-methoxyisoflavone, chlorodifluoroacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
438.031786778 u |
| Formula |
C20H13ClF2O7 |
| InChI |
InChI=1S/C20H13ClF2O7/c1-10(24)29-12-5-3-11(4-6-12)14-9-28-15-8-17(30-19(26)20(21,22)23)16(27-2)7-13(15)18(14)25/h3-9H,1-2H3 |
| InChIKey |
XETFSRXNZZCXMW-UHFFFAOYSA-N |
| Molecular Weight |
438.767 g/mol |
| SMILES |
C1(=CC=C(C=C1)OC(C)=O)C=1C(=O)C2=CC(=C(C=C2OC1)OC(C(F)(F)Cl)=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.897602 |
