CID 5272803

3-hydroxy-4'-carboxyflavone

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)C(=O)O)O

InChI

InChI=1S/C16H10O5/c17-13-11-3-1-2-4-12(11)21-15(14(13)18)9-5-7-10(8-6-9)16(19)20/h1-8,18H,(H,19,20)

InChIKey

ATXHVCLKKGQFDP-UHFFFAOYSA-N

Compound name

4-(3-hydroxy-4-oxochromen-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.05283 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]+	283.06011	158.8
[M+Na]+	305.04205	168.7
[M-H]-	281.04555	165.7
[M+NH4]+	300.08665	173.0
[M+K]+	321.01599	165.7
[M+H-H2O]+	265.05009	151.5
[M+HCOO]-	327.05103	178.7
[M+CH3COO]-	341.06668	196.0
[M+Na-2H]-	303.02750	165.0
[M]+	282.05228	161.1
[M]-	282.05338	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe