CID 36343

33148-55-9

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C15H12O3/c16-14(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)18/h1-9H,10H2,(H,17,18)

InChIKey

NJXDTGLUPRKMFN-UHFFFAOYSA-N

Compound name

2-(2-phenylacetyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 240.07864 Da
Monoisotopic Mass: 2.4
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]+	241.085916	152.4
[M+Na]+	263.067858	158.9
[M-H]-	239.071364	157.7
[M+NH4]+	258.112463	168.6
[M+K]+	279.041798	155.4
[M+H-H2O]+	223.075900	145.2
[M+HCOO]-	285.076841	173.9
[M+CH3COO]-	299.092491	189.8
[M+Na-2H]-	261.053306	156.3
[M]+	240.07809142	151.9
[M]-	240.07918858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe