CID 8099

Triethylene glycol dinitrate

Structural Information

Molecular Formula

C₆H₁₂N₂O₈

SMILES

C(COCCO[N+](=O)[O-])OCCO[N+](=O)[O-]

InChI

InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2

InChIKey

AGCQZYRSTIRJFM-UHFFFAOYSA-N

Compound name

2-[2-(2-nitrooxyethoxy)ethoxy]ethyl nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 1125
Patents: 240.05937 Da
Monoisotopic Mass: 0.5
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]+	241.06665	154.0
[M+Na]+	263.04859	160.1
[M+NH4]+	258.09319	162.7
[M+K]+	279.02253	170.0
[M-H]-	239.05209	149.2
[M+Na-2H]-	261.03404	152.6
[M]+	240.05882	155.6
[M]-	240.05992	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe