CID 9904747

Lumiracoxib metabolite m23

Structural Information

Molecular Formula
C15H13ClFNO3
SMILES
CC1=CC(=C(C=C1)NC2=C(C=C(C=C2Cl)O)F)CC(=O)O
InChI
InChI=1S/C15H13ClFNO3/c1-8-2-3-13(9(4-8)5-14(20)21)18-15-11(16)6-10(19)7-12(15)17/h2-4,6-7,18-19H,5H2,1H3,(H,20,21)
InChIKey
LUNFHOZKXHTOLG-UHFFFAOYSA-N
Compound name
2-[2-(2-chloro-6-fluoro-4-hydroxyanilino)-5-methylphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

309.0568 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06408 165.6
[M+Na]+ 332.04602 175.3
[M-H]- 308.04952 169.3
[M+NH4]+ 327.09062 180.2
[M+K]+ 348.01996 169.1
[M+H-H2O]+ 292.05406 158.8
[M+HCOO]- 354.05500 181.9
[M+CH3COO]- 368.07065 203.8
[M+Na-2H]- 330.03147 166.8
[M]+ 309.05625 166.9
[M]- 309.05735 166.9
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.