CID 93257

1h-benzimidazole, 2-ethyl-4-nitro-6-(trifluoromethyl)-

Structural Information

Molecular Formula
C10H8F3N3O2
SMILES
CCC1=NC2=C(N1)C=C(C=C2[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H8F3N3O2/c1-2-8-14-6-3-5(10(11,12)13)4-7(16(17)18)9(6)15-8/h3-4H,2H2,1H3,(H,14,15)
InChIKey
GDASAFUXVVWOHU-UHFFFAOYSA-N
Compound name
2-ethyl-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

56
Patents

259.05685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.064126 148.5
[M+Na]+ 282.046068 159.2
[M-H]- 258.049574 146.6
[M+NH4]+ 277.090673 164.6
[M+K]+ 298.020008 150.5
[M+H-H2O]+ 242.054110 144.3
[M+HCOO]- 304.055051 167.1
[M+CH3COO]- 318.070701 186.7
[M+Na-2H]- 280.031516 156.5
[M]+ 259.05630142 144.8
[M]- 259.05739858 144.8
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