CID 3442803

1h-benzimidazol-5-amine, 4,6-dinitro-n-methyl-

Structural Information

Molecular Formula
C8H7N5O4
SMILES
CNC1=C(C=C2C(=C1[N+](=O)[O-])N=CN2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N5O4/c1-9-7-5(12(14)15)2-4-6(11-3-10-4)8(7)13(16)17/h2-3,9H,1H3,(H,10,11)
InChIKey
FETWFLSLQGIUBV-UHFFFAOYSA-N
Compound name
N-methyl-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.0498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05708 147.0
[M+Na]+ 260.03902 159.3
[M+NH4]+ 255.08362 153.1
[M+K]+ 276.01296 161.8
[M-H]- 236.04252 149.8
[M+Na-2H]- 258.02447 151.3
[M]+ 237.04925 149.0
[M]- 237.05035 149.0
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.