CID 3825

Ketoprofen

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

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

InChI

InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

InChIKey

DKYWVDODHFEZIM-UHFFFAOYSA-N

Compound name

2-(3-benzoylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4038
References: 104508
Patents: 254.0943 Da
Monoisotopic Mass: 3.1
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]+	255.10158	156.7
[M+Na]+	277.08352	162.5
[M-H]-	253.08702	162.0
[M+NH4]+	272.12812	172.3
[M+K]+	293.05746	159.4
[M+H-H2O]+	237.09156	149.5
[M+HCOO]-	299.09250	177.0
[M+CH3COO]-	313.10815	193.7
[M+Na-2H]-	275.06897	159.0
[M]+	254.09375	156.1
[M]-	254.09485	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe