CID 67595

6-nitro-2-(trifluoromethyl)-1h-benzimidazole

Structural Information

Molecular Formula
C8H4F3N3O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)C(F)(F)F
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
InChIKey
FEJRBJIEEALTTL-UHFFFAOYSA-N
Compound name
6-nitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

112
Patents

231.02556 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.032836 138.4
[M+Na]+ 254.014778 149.1
[M-H]- 230.018284 136.6
[M+NH4]+ 249.059383 155.4
[M+K]+ 269.988718 140.9
[M+H-H2O]+ 214.022820 134.3
[M+HCOO]- 276.023761 157.8
[M+CH3COO]- 290.039411 179.5
[M+Na-2H]- 252.000226 148.2
[M]+ 231.02501142 133.7
[M]- 231.02610858 133.7
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