CID 5280373

Biochanin a

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

InChI

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

InChIKey

WUADCCWRTIWANL-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 523
References: 8264
Patents: 284.06848 Da
Monoisotopic Mass: 3.0
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]+	285.075756	160.2
[M+Na]+	307.057698	170.9
[M-H]-	283.061204	167.4
[M+NH4]+	302.102303	174.8
[M+K]+	323.031638	168.1
[M+H-H2O]+	267.065740	152.7
[M+HCOO]-	329.066681	180.8
[M+CH3COO]-	343.082331	197.0
[M+Na-2H]-	305.043146	166.8
[M]+	284.06793142	164.2
[M]-	284.06902858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe