CID 61150

1,1-dinitroethane

Structural Information

Molecular Formula
C2H4N2O4
SMILES
CC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3
InChIKey
LKKHEZBRRGJBGH-UHFFFAOYSA-N
Compound name
1,1-dinitroethane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

306
Patents

120.017105 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.024381 120.6
[M+Na]+ 143.006323 127.5
[M-H]- 119.009829 121.5
[M+NH4]+ 138.050928 140.7
[M+K]+ 158.980263 120.9
[M+H-H2O]+ 103.014365 125.4
[M+HCOO]- 165.015306 146.4
[M+CH3COO]- 179.030956 160.0
[M+Na-2H]- 140.991771 129.6
[M]+ 120.01655642 117.3
[M]- 120.01765358 117.3
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