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

4046
References

117666
Patents

254.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.