CID 13982437

91853-46-2

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

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

InChI

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

InChIKey

YLSFJNHIOYAOHZ-UHFFFAOYSA-N

Compound name

2-oxo-3-(4-phenylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 240.07864 Da
Monoisotopic Mass: 2.9
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]+	241.08592	152.4
[M+Na]+	263.06786	158.9
[M-H]-	239.07136	157.7
[M+NH4]+	258.11246	168.6
[M+K]+	279.04180	155.4
[M+H-H2O]+	223.07590	145.2
[M+HCOO]-	285.07684	173.9
[M+CH3COO]-	299.09249	189.8
[M+Na-2H]-	261.05331	156.3
[M]+	240.07809	151.9
[M]-	240.07919	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe