CID 392276

1-methyl-3-(5-nitro-2-pyridinyl)-3h-benzimidazol-1-ium

Structural Information

Molecular Formula
C13H11N4O2
SMILES
C[N+]1=CN(C2=CC=CC=C21)C3=NC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H11N4O2/c1-15-9-16(12-5-3-2-4-11(12)15)13-7-6-10(8-14-13)17(18)19/h2-9H,1H3/q+1
InChIKey
ZDUWVRMYXRPPOX-UHFFFAOYSA-N
Compound name
1-methyl-3-(5-nitropyridin-2-yl)benzimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.0882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09548 157.1
[M+Na]+ 278.07742 166.6
[M-H]- 254.08092 162.3
[M+NH4]+ 273.12202 171.4
[M+K]+ 294.05136 152.6
[M+H-H2O]+ 238.08546 154.8
[M+HCOO]- 300.08640 179.8
[M+CH3COO]- 314.10205 183.7
[M+Na-2H]- 276.06287 168.8
[M]+ 255.08765 156.4
[M]- 255.08875 156.4
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.