CID 81028

6537-83-3

Structural Information

Molecular Formula
C9H16N8O12
SMILES
CC(=O)OCN(CN(CN(CN(COC(=O)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H16N8O12/c1-8(18)28-6-12(16(24)25)4-10(14(20)21)3-11(15(22)23)5-13(17(26)27)7-29-9(2)19/h3-7H2,1-2H3
InChIKey
LDBSGTRAQJIAIE-UHFFFAOYSA-N
Compound name
[[[[acetyloxymethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl-nitroamino]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

428.08878 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.096056 230.2
[M+Na]+ 451.077998 239.4
[M-H]- 427.081504 247.7
[M+NH4]+ 446.122603 248.8
[M+K]+ 467.051938 238.4
[M+H-H2O]+ 411.086040 208.4
[M+HCOO]- 473.086981 227.1
[M+CH3COO]- 487.102631 218.9
[M+Na-2H]- 449.063446 227.8
[M]+ 428.08823142 214.5
[M]- 428.08932858 214.5
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