CID 3047744

Mexoprofen

Structural Information

Molecular Formula
C16H22O2
SMILES
C[C@@H]1CCCC[C@H]1C2=CC=C(C=C2)C(C)C(=O)O
InChI
InChI=1S/C16H22O2/c1-11-5-3-4-6-15(11)14-9-7-13(8-10-14)12(2)16(17)18/h7-12,15H,3-6H2,1-2H3,(H,17,18)/t11-,12?,15-/m1/s1
InChIKey
DXKIKFNSKJTQBC-KKXIITGPSA-N
Compound name
2-[4-[(1R,2R)-2-methylcyclohexyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

246.16199 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.169266 158.6
[M+Na]+ 269.151208 162.4
[M-H]- 245.154714 163.0
[M+NH4]+ 264.195813 174.9
[M+K]+ 285.125148 159.3
[M+H-H2O]+ 229.159250 151.8
[M+HCOO]- 291.160191 175.1
[M+CH3COO]- 305.175841 193.8
[M+Na-2H]- 267.136656 158.4
[M]+ 246.16144142 153.9
[M]- 246.16253858 153.9
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