CID 6451293

Pentaerythritol dinitrate

Structural Information

Molecular Formula
C5H10N2O8
SMILES
C(C(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])O
InChI
InChI=1S/C5H10N2O8/c8-1-5(2-9,3-14-6(10)11)4-15-7(12)13/h8-9H,1-4H2
InChIKey
LHSHCLPXMPQXCS-UHFFFAOYSA-N
Compound name
[2,2-bis(hydroxymethyl)-3-nitrooxypropyl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

163
Patents

226.04372 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05100 167.2
[M+Na]+ 249.03294 171.6
[M-H]- 225.03644 168.0
[M+NH4]+ 244.07754 169.5
[M+K]+ 265.00688 165.3
[M+H-H2O]+ 209.04098 150.6
[M+HCOO]- 271.04192 183.2
[M+CH3COO]- 285.05757 170.7
[M+Na-2H]- 247.01839 161.2
[M]+ 226.04317 161.7
[M]- 226.04427 161.7
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