CID 15353

Pentrinitrol

Structural Information

Molecular Formula
C5H9N3O10
SMILES
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O
InChI
InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2
InChIKey
BRBAEHHXGZRCBK-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

4582
Patents

271.0288 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.036076 180.4
[M+Na]+ 294.018018 184.0
[M-H]- 270.021524 184.7
[M+NH4]+ 289.062623 186.9
[M+K]+ 309.991958 180.4
[M+H-H2O]+ 254.026060 158.3
[M+HCOO]- 316.027001 194.9
[M+CH3COO]- 330.042651 177.6
[M+Na-2H]- 292.003466 175.2
[M]+ 271.02825142 172.0
[M]- 271.02934858 172.0
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