CID 83215

Dipentaerythritol hexanitrate

Structural Information

Molecular Formula
C10H16N6O19
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

compound 2d structure
2
Annotation Hits

0
References

17
Patents

524.047 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.05428 193.9
[M+Na]+ 547.03622 196.4
[M+NH4]+ 542.08082 201.3
[M+K]+ 563.01016 206.0
[M-H]- 523.03972 193.9
[M+Na-2H]- 545.02167 191.4
[M]+ 524.04645 196.6
[M]- 524.04755 196.6
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