CID 221116

85-58-5

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

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

InChI

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

InChIKey

RWHRIIMYBNGFEV-UHFFFAOYSA-N

Compound name

2-(4-carboxybenzoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 299
Patents: 270.05283 Da
Monoisotopic Mass: 2.0
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	156.6
[M+Na]+	293.04205	163.2
[M-H]-	269.04555	161.0
[M+NH4]+	288.08665	170.8
[M+K]+	309.01599	160.3
[M+H-H2O]+	253.05009	149.5
[M+HCOO]-	315.05103	176.2
[M+CH3COO]-	329.06668	193.2
[M+Na-2H]-	291.02750	158.3
[M]+	270.05228	156.3
[M]-	270.05338	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe