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

28
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

literature stripe

Patent stripe

patents stripe