CID 22387245

2-(4-nitrophenyl)-5-(trifluoromethyl)-1h-benzimidazole

Structural Information

Molecular Formula
C14H8F3N3O2
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-6-11-12(7-9)19-13(18-11)8-1-4-10(5-2-8)20(21)22/h1-7H,(H,18,19)
InChIKey
PWSFZFIGZXVJBH-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

307.05685 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06413 161.2
[M+Na]+ 330.04607 171.0
[M-H]- 306.04957 162.4
[M+NH4]+ 325.09067 174.7
[M+K]+ 346.02001 160.7
[M+H-H2O]+ 290.05411 155.2
[M+HCOO]- 352.05505 179.6
[M+CH3COO]- 366.07070 194.7
[M+Na-2H]- 328.03152 169.4
[M]+ 307.05630 156.5
[M]- 307.05740 156.5
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