CID 10443535

2-hydroxyibuprofen

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
InChI
InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
InChIKey
UJHKVYPPCJBOSG-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

45
Patents

222.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.7
[M+Na]+ 245.114818 156.6
[M-H]- 221.118324 151.6
[M+NH4]+ 240.159423 167.8
[M+K]+ 261.088758 154.5
[M+H-H2O]+ 205.122860 145.6
[M+HCOO]- 267.123801 168.3
[M+CH3COO]- 281.139451 186.6
[M+Na-2H]- 243.100266 153.5
[M]+ 222.12505142 150.7
[M]- 222.12614858 150.7
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