CID 71312545

3-hydroxyibuprofen

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(CC1=CC=C(C=C1)C(C)C(=O)O)CO
InChI
InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKey
HFAIHLSDLUYLQA-UHFFFAOYSA-N
Compound name
2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

222.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.7
[M+Na]+ 245.11482 161.8
[M+NH4]+ 240.15942 158.2
[M+K]+ 261.08876 157.5
[M-H]- 221.11832 151.6
[M+Na-2H]- 243.10027 155.4
[M]+ 222.12505 152.8
[M]- 222.12615 152.8
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