CID 46886518

Chembl1092938

Structural Information

Molecular Formula
C15H10F3N3O2
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H10F3N3O2/c1-20-13-7-4-10(15(16,17)18)8-12(13)19-14(20)9-2-5-11(6-3-9)21(22)23/h2-8H,1H3
InChIKey
VGSBOZQLPZTEFB-UHFFFAOYSA-N
Compound name
1-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.0725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07978 167.2
[M+Na]+ 344.06172 177.9
[M-H]- 320.06522 169.9
[M+NH4]+ 339.10632 181.1
[M+K]+ 360.03566 168.2
[M+H-H2O]+ 304.06976 160.9
[M+HCOO]- 366.07070 186.7
[M+CH3COO]- 380.08635 201.5
[M+Na-2H]- 342.04717 174.4
[M]+ 321.07195 165.0
[M]- 321.07305 165.0
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.