CID 16858

Benzimidazole, 5,6-dinitro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C8H3F3N4O4
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])N=C(N2)C(F)(F)F
InChI
InChI=1S/C8H3F3N4O4/c9-8(10,11)7-12-3-1-5(14(16)17)6(15(18)19)2-4(3)13-7/h1-2H,(H,12,13)
InChIKey
OOJCWFWANPATNU-UHFFFAOYSA-N
Compound name
5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

276.01065 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.017926 146.7
[M+Na]+ 298.999868 155.8
[M-H]- 275.003374 145.3
[M+NH4]+ 294.044473 160.4
[M+K]+ 314.973808 144.1
[M+H-H2O]+ 259.007910 146.9
[M+HCOO]- 321.008851 166.4
[M+CH3COO]- 335.024501 183.1
[M+Na-2H]- 296.985316 158.4
[M]+ 276.01010142 140.6
[M]- 276.01119858 140.6
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

patents stripe