CID 150089

2-(ethylnitroamino)ethyl nitrate

Structural Information

Molecular Formula
C4H9N3O5
SMILES
CCN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H9N3O5/c1-2-5(6(8)9)3-4-12-7(10)11/h2-4H2,1H3
InChIKey
JOPZHCIUTNIPAH-UHFFFAOYSA-N
Compound name
2-[ethyl(nitro)amino]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

179.05421 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06149 135.4
[M+Na]+ 202.04343 140.7
[M-H]- 178.04693 137.1
[M+NH4]+ 197.08803 178.2
[M+K]+ 218.01737 134.7
[M+H-H2O]+ 162.05147 138.6
[M+HCOO]- 224.05241 188.7
[M+CH3COO]- 238.06806 175.3
[M+Na-2H]- 200.02888 144.5
[M]+ 179.05366 135.0
[M]- 179.05476 135.0
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