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]+ 252.072736 148.7
[M+Na]+ 274.054678 155.9
[M-H]- 250.058184 152.0
[M+NH4]+ 269.099283 163.5
[M+K]+ 290.028618 146.1
[M+H-H2O]+ 234.062720 150.1
[M+HCOO]- 296.063661 173.8
[M+CH3COO]- 310.079311 186.5
[M+Na-2H]- 272.040126 159.5
[M]+ 251.06491142 146.9
[M]- 251.06600858 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.