CID 46886177

Chembl1094255

Structural Information

Molecular Formula
C18H14F3N3O3
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)NC(=O)CCC(=O)O
InChI
InChI=1S/C18H14F3N3O3/c19-18(20,21)11-3-6-13-14(9-11)24-17(23-13)10-1-4-12(5-2-10)22-15(25)7-8-16(26)27/h1-6,9H,7-8H2,(H,22,25)(H,23,24)(H,26,27)
InChIKey
YTHNMNPBQXHWOJ-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.09872 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10600 183.1
[M+Na]+ 400.08794 191.3
[M-H]- 376.09144 182.5
[M+NH4]+ 395.13254 193.3
[M+K]+ 416.06188 184.8
[M+H-H2O]+ 360.09598 172.4
[M+HCOO]- 422.09692 197.6
[M+CH3COO]- 436.11257 213.8
[M+Na-2H]- 398.07339 185.2
[M]+ 377.09817 180.3
[M]- 377.09927 180.3
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.