CID 21981

1,3-dinitroimidazolidine

Structural Information

Molecular Formula
C3H6N4O4
SMILES
C1CN(CN1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H6N4O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1-3H2
InChIKey
MGUHTGHCUOCIGG-UHFFFAOYSA-N
Compound name
1,3-dinitroimidazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

162.03891 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04619 131.0
[M+Na]+ 185.02813 136.9
[M-H]- 161.03163 132.3
[M+NH4]+ 180.07273 148.3
[M+K]+ 201.00207 129.4
[M+H-H2O]+ 145.03617 133.2
[M+HCOO]- 207.03711 154.3
[M+CH3COO]- 221.05276 165.0
[M+Na-2H]- 183.01358 140.3
[M]+ 162.03836 124.9
[M]- 162.03946 124.9
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

patents stripe