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

26
Patents

236.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.9
[M+Na]+ 259.09408 158.0
[M-H]- 235.09758 153.6
[M+NH4]+ 254.13868 168.9
[M+K]+ 275.06802 156.4
[M+H-H2O]+ 219.10212 147.1
[M+HCOO]- 281.10306 170.4
[M+CH3COO]- 295.11871 189.5
[M+Na-2H]- 257.07953 152.4
[M]+ 236.10431 152.7
[M]- 236.10541 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.