CID 135599734

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

Structural Information

Molecular Formula
C7H12N6O2
SMILES
CCN(CC)/N=N/C1=C(NC=N1)[N+](=O)[O-]
InChI
InChI=1S/C7H12N6O2/c1-3-12(4-2)11-10-6-7(13(14)15)9-5-8-6/h5H,3-4H2,1-2H3,(H,8,9)/b11-10+
InChIKey
NCDIUSQDEWJYNR-ZHACJKMWSA-N
Compound name
N-ethyl-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.10217 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10945 141.4
[M+Na]+ 235.09139 147.3
[M-H]- 211.09489 145.6
[M+NH4]+ 230.13599 158.7
[M+K]+ 251.06533 143.7
[M+H-H2O]+ 195.09943 137.0
[M+HCOO]- 257.10037 171.1
[M+CH3COO]- 271.11602 192.2
[M+Na-2H]- 233.07684 150.6
[M]+ 212.10162 141.2
[M]- 212.10272 141.2
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.