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

184
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.