CID 101386

3-benzoylbenzoic acid

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

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

InChI

InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)

InChIKey

AXJXRLHTQQONQR-UHFFFAOYSA-N

Compound name

3-benzoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 909
Patents: 226.06299 Da
Monoisotopic Mass: 3.2
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]+	227.07027	148.9
[M+Na]+	249.05221	162.7
[M+NH4]+	244.09681	156.7
[M+K]+	265.02615	156.4
[M-H]-	225.05571	152.2
[M+Na-2H]-	247.03766	157.6
[M]+	226.06244	151.7
[M]-	226.06354	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe