CID 10444113

Carboxyibuprofen

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O
InChI
InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
DIVLBIVDYADZPL-UHFFFAOYSA-N
Compound name
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

27
Patents

236.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.9
[M+Na]+ 259.094078 158.0
[M-H]- 235.097584 153.6
[M+NH4]+ 254.138683 168.9
[M+K]+ 275.068018 156.4
[M+H-H2O]+ 219.102120 147.1
[M+HCOO]- 281.103061 170.4
[M+CH3COO]- 295.118711 189.5
[M+Na-2H]- 257.079526 152.4
[M]+ 236.10431142 152.7
[M]- 236.10540858 152.7
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