CID 3965

Loxoprofen

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O
InChI
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKey
YMBXTVYHTMGZDW-UHFFFAOYSA-N
Compound name
2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

308
References

23333
Patents

246.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.9
[M+Na]+ 269.11482 167.9
[M+NH4]+ 264.15942 165.1
[M+K]+ 285.08876 164.4
[M-H]- 245.11832 159.8
[M+Na-2H]- 267.10027 162.3
[M]+ 246.12505 159.5
[M]- 246.12615 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe