CID 476561

Acetylvanillic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C25H17ClO7
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C25H17ClO7/c1-14(27)31-20-12-9-16(13-21(20)30-2)25(29)33-24-22(28)18-5-3-4-6-19(18)32-23(24)15-7-10-17(26)11-8-15/h3-13H,1-2H3
InChIKey
UKNHBICQGGTDNA-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 4-acetyloxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.06628 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.07356 205.9
[M+Na]+ 487.05550 215.6
[M-H]- 463.05900 218.0
[M+NH4]+ 482.10010 214.3
[M+K]+ 503.02944 213.0
[M+H-H2O]+ 447.06354 195.8
[M+HCOO]- 509.06448 221.5
[M+CH3COO]- 523.08013 232.9
[M+Na-2H]- 485.04095 207.5
[M]+ 464.06573 216.6
[M]- 464.06683 216.6
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.