CID 17960152

677010-20-7

Structural Information

Molecular Formula

C₁₅H₁₀O₆

SMILES

C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C15H10O6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)

InChIKey

LQEZHWGJSWHXPJ-UHFFFAOYSA-N

Compound name

5-(4-carboxyphenyl)benzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 981
Patents: 286.04773 Da
Monoisotopic Mass: 2.1
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]+	287.055006	159.2
[M+Na]+	309.036948	166.0
[M-H]-	285.040454	162.5
[M+NH4]+	304.081553	172.2
[M+K]+	325.010888	163.2
[M+H-H2O]+	269.044990	152.3
[M+HCOO]-	331.045931	177.4
[M+CH3COO]-	345.061581	194.6
[M+Na-2H]-	307.022396	159.9
[M]+	286.04718142	158.9
[M]-	286.04827858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe