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
6
Annotation Hits

309
References

23214
Patents

246.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 157.2
[M+Na]+ 269.114818 162.4
[M-H]- 245.118324 162.2
[M+NH4]+ 264.159423 175.2
[M+K]+ 285.088758 159.5
[M+H-H2O]+ 229.122860 150.9
[M+HCOO]- 291.123801 176.6
[M+CH3COO]- 305.139451 191.5
[M+Na-2H]- 267.100266 156.0
[M]+ 246.12505142 155.1
[M]- 246.12614858 155.1
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