CID 46886472

Chembl1092978

Structural Information

Molecular Formula
C14H7F3N4O4
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H7F3N4O4/c15-14(16,17)7-1-4-10-11(5-7)19-13(18-10)9-3-2-8(20(22)23)6-12(9)21(24)25/h1-6H,(H,18,19)
InChIKey
USBJBJDGBMVBQK-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.04193 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04921 169.4
[M+Na]+ 375.03115 177.1
[M-H]- 351.03465 170.8
[M+NH4]+ 370.07575 179.5
[M+K]+ 391.00509 163.6
[M+H-H2O]+ 335.03919 167.6
[M+HCOO]- 397.04013 187.9
[M+CH3COO]- 411.05578 198.0
[M+Na-2H]- 373.01660 179.6
[M]+ 352.04138 163.3
[M]- 352.04248 163.3
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

No patent data available for this compound.