CID 510790

Chembl4097416

Structural Information

Molecular Formula

C₁₀H₈O₅

SMILES

C1=CC(=CC=C1C(=O)CC(=O)C(=O)O)O

InChI

InChI=1S/C10H8O5/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4,11H,5H2,(H,14,15)

InChIKey

UGFZUQLIZKMKFW-UHFFFAOYSA-N

Compound name

4-(4-hydroxyphenyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 208.03717 Da
Monoisotopic Mass: 0.8
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]+	209.044446	140.4
[M+Na]+	231.026388	147.2
[M-H]-	207.029894	141.6
[M+NH4]+	226.070993	157.4
[M+K]+	247.000328	145.8
[M+H-H2O]+	191.034430	134.9
[M+HCOO]-	253.035371	160.4
[M+CH3COO]-	267.051021	180.8
[M+Na-2H]-	229.011836	142.9
[M]+	208.03662142	140.6
[M]-	208.03771858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe