CID 46886470

Chembl1092095

Structural Information

Molecular Formula
C15H10F3N3O3
SMILES
COC1=CC(=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C15H10F3N3O3/c1-24-9-3-4-10(13(7-9)21(22)23)14-19-11-5-2-8(15(16,17)18)6-12(11)20-14/h2-7H,1H3,(H,19,20)
InChIKey
GHYYUUFQHMDLOK-UHFFFAOYSA-N
Compound name
2-(4-methoxy-2-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.0674 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07468 169.6
[M+Na]+ 360.05662 179.6
[M-H]- 336.06012 171.0
[M+NH4]+ 355.10122 182.0
[M+K]+ 376.03056 169.7
[M+H-H2O]+ 320.06466 163.5
[M+HCOO]- 382.06560 187.8
[M+CH3COO]- 396.08125 200.9
[M+Na-2H]- 358.04207 176.8
[M]+ 337.06685 166.9
[M]- 337.06795 166.9
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.