PubChemLite - Dipentaerythritol hexanitrate (C10H16N6O19)

Structural Information

Molecular Formula

SMILES

C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C10H16N6O19/c17-11(18)30-3-9(4-31-12(19)20,5-32-13(21)22)1-29-2-10(6-33-14(23)24,7-34-15(25)26)8-35-16(27)28/h1-8H2

InChIKey

BGXZDPSXQZVBGX-UHFFFAOYSA-N

Compound name

[3-nitrooxy-2-[[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]methyl]-2-(nitrooxymethyl)propyl] nitrate

Related CIDs

2D Structure

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]+	525.05428	212.7
[M+Na]+	547.03622	213.3
[M-H]-	523.03972	212.7
[M+NH4]+	542.08082	213.4
[M+K]+	563.01016	214.4
[M+H-H2O]+	507.04426	213.3
[M+HCOO]-	569.04520	214.9
[M+CH3COO]-	583.06085	211.5
[M+Na-2H]-	545.02167	217.2
[M]+	524.04645	213.5
[M]-	524.04755	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.05428

212.7

[M+Na]+

547.03622

213.3

[M-H]-

523.03972

212.7

[M+NH4]+

542.08082

213.4

[M+K]+

563.01016

214.4

[M+H-H2O]+

507.04426

213.3

[M+HCOO]-

569.04520

214.9

[M+CH3COO]-

583.06085

211.5

[M+Na-2H]-

545.02167

217.2

[M]+

524.04645

213.5

[M]-

524.04755

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dipentaerythritol hexanitrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe