CID 100356

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

Structural Information

Molecular Formula
C9H9N5O4
SMILES
CN(C)C1=C(C=C2C(=C1[N+](=O)[O-])N=CN2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O4/c1-12(2)8-6(13(15)16)3-5-7(11-4-10-5)9(8)14(17)18/h3-4H,1-2H3,(H,10,11)
InChIKey
CRCPWCFFFGGIRM-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06546 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07274 148.7
[M+Na]+ 274.05468 155.9
[M-H]- 250.05818 152.0
[M+NH4]+ 269.09928 163.5
[M+K]+ 290.02862 146.1
[M+H-H2O]+ 234.06272 150.1
[M+HCOO]- 296.06366 173.8
[M+CH3COO]- 310.07931 186.5
[M+Na-2H]- 272.04013 159.5
[M]+ 251.06491 146.9
[M]- 251.06601 146.9
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.