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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	465.073556	205.9
[M+Na]+	487.055498	215.6
[M-H]-	463.059004	218.0
[M+NH4]+	482.100103	214.3
[M+K]+	503.029438	213.0
[M+H-H2O]+	447.063540	195.8
[M+HCOO]-	509.064481	221.5
[M+CH3COO]-	523.080131	232.9
[M+Na-2H]-	485.040946	207.5
[M]+	464.06573142	216.6
[M]-	464.06682858	216.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.