CID 61198

Diethylene glycol dinitrate

Structural Information

Molecular Formula
C4H8N2O7
SMILES
C(CO[N+](=O)[O-])OCCO[N+](=O)[O-]
InChI
InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2
InChIKey
LYAGTVMJGHTIDH-UHFFFAOYSA-N
Compound name
2-(2-nitrooxyethoxy)ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1553
Patents

196.03316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04044 138.7
[M+Na]+ 219.02238 144.4
[M-H]- 195.02588 161.7
[M+NH4]+ 214.06698 167.3
[M+K]+ 234.99632 138.0
[M+H-H2O]+ 179.03042 142.0
[M+HCOO]- 241.03136 181.6
[M+CH3COO]- 255.04701 171.4
[M+Na-2H]- 217.00783 148.7
[M]+ 196.03261 159.1
[M]- 196.03371 159.1
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