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

3
Annotation Hits: 0
References: 1221
Patents: 196.03316 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.04044	144.0
[M+Na]+	219.02238	150.4
[M+NH4]+	214.06698	152.9
[M+K]+	234.99632	160.6
[M-H]-	195.02588	139.2
[M+Na-2H]-	217.00783	143.4
[M]+	196.03261	145.7
[M]-	196.03371	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe