CID 135599733

4-(3,3-dimethyltriazeno)-5-nitroimidazole

Structural Information

Molecular Formula
C5H8N6O2
SMILES
CN(C)/N=N/C1=C(NC=N1)[N+](=O)[O-]
InChI
InChI=1S/C5H8N6O2/c1-10(2)9-8-4-5(11(12)13)7-3-6-4/h3H,1-2H3,(H,6,7)/b9-8+
InChIKey
UCGMISFUVBQSOW-CMDGGOBGSA-N
Compound name
N-methyl-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07816 132.1
[M+Na]+ 207.06010 138.8
[M-H]- 183.06360 136.5
[M+NH4]+ 202.10470 150.4
[M+K]+ 223.03404 135.7
[M+H-H2O]+ 167.06814 128.1
[M+HCOO]- 229.06908 162.4
[M+CH3COO]- 243.08473 186.1
[M+Na-2H]- 205.04555 142.3
[M]+ 184.07033 131.1
[M]- 184.07143 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.