CID 61420

1,2-dinitroethane

Structural Information

Molecular Formula
C2H4N2O4
SMILES
C(C[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C2H4N2O4/c5-3(6)1-2-4(7)8/h1-2H2
InChIKey
UXGRXJVMQSSUGS-UHFFFAOYSA-N
Compound name
1,2-dinitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1235
Patents

120.017105 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.02438 121.3
[M+Na]+ 143.00632 128.4
[M-H]- 119.00983 122.2
[M+NH4]+ 138.05093 141.5
[M+K]+ 158.98026 121.4
[M+H-H2O]+ 103.01436 126.0
[M+HCOO]- 165.01531 148.1
[M+CH3COO]- 179.03096 159.4
[M+Na-2H]- 140.99177 131.5
[M]+ 120.01656 118.7
[M]- 120.01765 118.7
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