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
5
Annotation Hits

4
References

1342
Patents

240.05937 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.066646 172.2
[M+Na]+ 263.048588 178.5
[M-H]- 239.052094 171.2
[M+NH4]+ 258.093193 177.4
[M+K]+ 279.022528 171.4
[M+H-H2O]+ 223.056630 159.6
[M+HCOO]- 285.057571 190.2
[M+CH3COO]- 299.073221 179.4
[M+Na-2H]- 261.034036 167.1
[M]+ 240.05882142 167.9
[M]- 240.05991858 167.9
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