CID 131769946

5-carboxy-lumiracoxib

Structural Information

Molecular Formula
C16H13ClFNO4
SMILES
CC1=CC(=C(C=C1)NC2=C(C=CC(=C2F)C(=O)O)Cl)CC(=O)O
InChI
InChI=1S/C16H13ClFNO4/c1-8-2-5-12(9(6-8)7-13(20)21)19-15-11(17)4-3-10(14(15)18)16(22)23/h2-6,19H,7H2,1H3,(H,20,21)(H,22,23)
InChIKey
DAMRUBXLPVLGQF-UHFFFAOYSA-N
Compound name
3-[2-(carboxymethyl)-4-methylanilino]-4-chloro-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05173 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05901 171.2
[M+Na]+ 360.04095 180.2
[M-H]- 336.04445 174.9
[M+NH4]+ 355.08555 184.4
[M+K]+ 376.01489 174.6
[M+H-H2O]+ 320.04899 164.3
[M+HCOO]- 382.04993 186.6
[M+CH3COO]- 396.06558 209.2
[M+Na-2H]- 358.02640 170.9
[M]+ 337.05118 173.1
[M]- 337.05228 173.1
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.