CID 476562

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

Structural Information

Molecular Formula
C25H16Cl2O7
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl)OC
InChI
InChI=1S/C25H16Cl2O7/c1-13(28)32-20-10-8-15(12-21(20)31-2)25(30)34-24-22(29)16-5-3-4-6-19(16)33-23(24)14-7-9-17(26)18(27)11-14/h3-12H,1-2H3
InChIKey
IOFOFAAKGYBWBD-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] 4-acetyloxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

498.0273 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.03458 209.8
[M+Na]+ 521.01652 220.7
[M-H]- 497.02002 221.6
[M+NH4]+ 516.06112 217.9
[M+K]+ 536.99046 217.5
[M+H-H2O]+ 481.02456 200.7
[M+HCOO]- 543.02550 220.6
[M+CH3COO]- 557.04115 237.7
[M+Na-2H]- 519.00197 210.3
[M]+ 498.02675 222.6
[M]- 498.02785 222.6
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.