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

2
Annotation Hits: 6
References: 185
Patents: 226.04372 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]+	227.050996	167.2
[M+Na]+	249.032938	171.6
[M-H]-	225.036444	168.0
[M+NH4]+	244.077543	169.5
[M+K]+	265.006878	165.3
[M+H-H2O]+	209.040980	150.6
[M+HCOO]-	271.041921	183.2
[M+CH3COO]-	285.057571	170.7
[M+Na-2H]-	247.018386	161.2
[M]+	226.04317142	161.7
[M]-	226.04426858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe