CID 131769944

4'-hydroxy-5-carboxy-lumiracoxib

Structural Information

Molecular Formula
C16H13ClFNO5
SMILES
CC1=CC(=C(C=C1)NC2=C(C=C(C(=C2F)C(=O)O)O)Cl)CC(=O)O
InChI
InChI=1S/C16H13ClFNO5/c1-7-2-3-10(8(4-7)5-12(21)22)19-15-9(17)6-11(20)13(14(15)18)16(23)24/h2-4,6,19-20H,5H2,1H3,(H,21,22)(H,23,24)
InChIKey
QQKNIFQTDAHPAP-UHFFFAOYSA-N
Compound name
3-[2-(carboxymethyl)-4-methylanilino]-4-chloro-2-fluoro-6-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.04663 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05391 173.7
[M+Na]+ 376.03585 182.9
[M-H]- 352.03935 176.4
[M+NH4]+ 371.08045 185.7
[M+K]+ 392.00979 177.4
[M+H-H2O]+ 336.04389 167.0
[M+HCOO]- 398.04483 187.7
[M+CH3COO]- 412.06048 210.8
[M+Na-2H]- 374.02130 172.4
[M]+ 353.04608 175.6
[M]- 353.04718 175.6
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.