CID 476570

Vanillic acid 3',4'-dichloroflavon-3-yl ester

Structural Information

Molecular Formula
C23H14Cl2O6
SMILES
COC1=C(C=CC(=C1)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C23H14Cl2O6/c1-29-19-11-13(7-9-17(19)26)23(28)31-22-20(27)14-4-2-3-5-18(14)30-21(22)12-6-8-15(24)16(25)10-12/h2-11,26H,1H3
InChIKey
YMBZISJVYCVRJG-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

456.01675 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.02403 200.4
[M+Na]+ 479.00597 212.1
[M-H]- 455.00947 211.0
[M+NH4]+ 474.05057 209.8
[M+K]+ 494.97991 207.6
[M+H-H2O]+ 439.01401 192.0
[M+HCOO]- 501.01495 211.0
[M+CH3COO]- 515.03060 210.9
[M+Na-2H]- 476.99142 202.3
[M]+ 456.01620 210.8
[M]- 456.01730 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.