CID 3079725

Brn 4264787

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

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

InChI

InChI=1S/C16H10O6/c17-9-2-4-14-10(6-9)13(19)7-15(22-14)8-1-3-12(18)11(5-8)16(20)21/h1-7,17-18H,(H,20,21)

InChIKey

VSWBOXDOCDRSRU-UHFFFAOYSA-N

Compound name

2-hydroxy-5-(6-hydroxy-4-oxochromen-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.04773 Da
Monoisotopic Mass: 3.3
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]+	299.055006	162.1
[M+Na]+	321.036948	172.1
[M-H]-	297.040454	167.9
[M+NH4]+	316.081553	175.1
[M+K]+	337.010888	169.2
[M+H-H2O]+	281.044990	154.9
[M+HCOO]-	343.045931	180.5
[M+CH3COO]-	357.061581	197.5
[M+Na-2H]-	319.022396	167.2
[M]+	298.04718142	164.5
[M]-	298.04827858	164.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.