CID 73184822

(1-amino-2-nitroethenyl)(methyl)amine

Structural Information

Molecular Formula
C3H7N3O2
SMILES
CNC(=C[N+](=O)[O-])N
InChI
InChI=1S/C3H7N3O2/c1-5-3(4)2-6(7)8/h2,5H,4H2,1H3
InChIKey
NESLOYMMIUOLMU-UHFFFAOYSA-N
Compound name
1-N'-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

117.053825 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.061101 119.1
[M+Na]+ 140.043043 125.2
[M-H]- 116.046549 119.3
[M+NH4]+ 135.087648 139.9
[M+K]+ 156.016983 121.3
[M+H-H2O]+ 100.051085 118.8
[M+HCOO]- 162.052026 145.8
[M+CH3COO]- 176.067676 166.8
[M+Na-2H]- 138.028491 126.7
[M]+ 117.05327642 114.1
[M]- 117.05437358 114.1
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

patents stripe