CID 5322065

104666-14-0

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O

InChI

InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H

InChIKey

PVFGJHYLIHMCQD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 34
References: 197
Patents: 270.05283 Da
Monoisotopic Mass: 2.9
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]+	271.06011	155.9
[M+Na]+	293.04205	166.7
[M-H]-	269.04555	161.9
[M+NH4]+	288.08665	170.4
[M+K]+	309.01599	163.2
[M+H-H2O]+	253.05009	149.0
[M+HCOO]-	315.05103	175.4
[M+CH3COO]-	329.06668	168.6
[M+Na-2H]-	291.02750	162.6
[M]+	270.05228	157.9
[M]-	270.05338	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe