CID 15353

1,3-propanediol, 2,2-bis((nitrooxy)methyl)-, 1-nitrate

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
3
Annotation Hits

24
References

4386
Patents

271.0288 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03608 180.4
[M+Na]+ 294.01802 184.0
[M-H]- 270.02152 184.7
[M+NH4]+ 289.06262 186.9
[M+K]+ 309.99196 180.4
[M+H-H2O]+ 254.02606 158.3
[M+HCOO]- 316.02700 194.9
[M+CH3COO]- 330.04265 177.6
[M+Na-2H]- 292.00347 175.2
[M]+ 271.02825 172.0
[M]- 271.02935 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