CID 519820

20820-44-4

Structural Information

Molecular Formula
C4H6N4O11
SMILES
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C4H6N4O11/c9-5(10)4(1-17-6(11)12,2-18-7(13)14)3-19-8(15)16/h1-3H2
InChIKey
LQVCBLBPWSZOPA-UHFFFAOYSA-N
Compound name
[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

286.0033 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01058 157.9
[M+Na]+ 308.99252 162.8
[M+NH4]+ 304.03712 166.8
[M+K]+ 324.96646 173.9
[M-H]- 284.99602 155.6
[M+Na-2H]- 306.97797 157.3
[M]+ 286.00275 160.4
[M]- 286.00385 160.4
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