CID 28279

2-(methylnitroamino)ethyl nitrate

Structural Information

Molecular Formula
C3H7N3O5
SMILES
CN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H7N3O5/c1-4(5(7)8)2-3-11-6(9)10/h2-3H2,1H3
InChIKey
XYKVWCZODOKFIK-UHFFFAOYSA-N
Compound name
2-[methyl(nitro)amino]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

165.03857 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04585 130.5
[M+Na]+ 188.02779 136.2
[M-H]- 164.03129 132.4
[M+NH4]+ 183.07239 174.2
[M+K]+ 204.00173 130.5
[M+H-H2O]+ 148.03583 133.9
[M+HCOO]- 210.03677 185.1
[M+CH3COO]- 224.05242 172.4
[M+Na-2H]- 186.01324 140.2
[M]+ 165.03802 129.7
[M]- 165.03912 129.7
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