CID 44433372

Chembl237987

Structural Information

Molecular Formula
C22H16ClFN2O4
SMILES
CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)O)Cl
InChI
InChI=1S/C22H16ClFN2O4/c1-12-6-7-13(24)10-17(12)21(28)25-14-8-9-15(18(23)11-14)20(27)26-19-5-3-2-4-16(19)22(29)30/h2-11H,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKey
KQIRJHRSAQSCKU-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

426.07828 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08556 197.3
[M+Na]+ 449.06750 204.4
[M-H]- 425.07100 204.9
[M+NH4]+ 444.11210 206.4
[M+K]+ 465.04144 198.4
[M+H-H2O]+ 409.07554 187.8
[M+HCOO]- 471.07648 213.6
[M+CH3COO]- 485.09213 229.6
[M+Na-2H]- 447.05295 196.1
[M]+ 426.07773 198.6
[M]- 426.07883 198.6
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

No patent data available for this compound.