CID 198637

Benzimidazole, 5-methyl-4-nitro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C9H6F3N3O2
SMILES
CC1=C(C2=C(C=C1)NC(=N2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6F3N3O2/c1-4-2-3-5-6(7(4)15(16)17)14-8(13-5)9(10,11)12/h2-3H,1H3,(H,13,14)
InChIKey
FXEJGTRANQTCMH-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.04121 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04849 143.5
[M+Na]+ 268.03043 154.7
[M-H]- 244.03393 141.9
[M+NH4]+ 263.07503 160.3
[M+K]+ 284.00437 146.3
[M+H-H2O]+ 228.03847 139.5
[M+HCOO]- 290.03941 162.5
[M+CH3COO]- 304.05506 183.7
[M+Na-2H]- 266.01588 152.1
[M]+ 245.04066 139.5
[M]- 245.04176 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.