| SpectraBase Spectrum ID |
FhtzfrBdqVW |
| Name |
2-Chlorounguinol, 2ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.097580709 u |
| Formula |
C23H21ClO7 |
| InChI |
InChI=1S/C23H21ClO7/c1-7-10(2)15-8-16(28-13(5)25)11(3)21-22(15)30-17-9-18(29-14(6)26)20(24)12(4)19(17)23(27)31-21/h7-9H,1-6H3/b10-7- |
| InChIKey |
DJTVHCJXZDYUPM-YFHOEESVSA-N |
| Molecular Weight |
444.867 g/mol |
| SMILES |
C1(\C(C)=C/C)=C2C(=C(C)C(OC(C)=O)=C1)OC(=O)C1=C(C(Cl)=C(C=C1O2)OC(C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927342 |
