CID 56948407

Dwp05195

Structural Information

Molecular Formula
C18H10BrF3N4
SMILES
C1=CC(=C(N=C1)C2=CN=C(C=C2)C3=NC4=C(N3)C=C(C=C4)Br)C(F)(F)F
InChI
InChI=1S/C18H10BrF3N4/c19-11-4-6-13-15(8-11)26-17(25-13)14-5-3-10(9-24-14)16-12(18(20,21)22)2-1-7-23-16/h1-9H,(H,25,26)
InChIKey
WGAVAOCYBMNWID-UHFFFAOYSA-N
Compound name
6-bromo-2-[5-[3-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

418.0041 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01138 191.3
[M+Na]+ 440.99332 205.7
[M-H]- 416.99682 195.6
[M+NH4]+ 436.03792 202.5
[M+K]+ 456.96726 190.1
[M+H-H2O]+ 401.00136 186.1
[M+HCOO]- 463.00230 203.8
[M+CH3COO]- 477.01795 202.0
[M+Na-2H]- 438.97877 196.4
[M]+ 418.00355 206.9
[M]- 418.00465 206.9
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