CID 84236

14173-61-6

Structural Information

Molecular Formula
C4H8N8O12
SMILES
C(N(CN(CO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(CO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H8N8O12/c13-8(14)5(1-6(9(15)16)3-23-11(19)20)2-7(10(17)18)4-24-12(21)22/h1-4H2
InChIKey
BHPZBCWRQHQTKJ-UHFFFAOYSA-N
Compound name
[nitro-[[nitro-[[nitro(nitrooxymethyl)amino]methyl]amino]methyl]amino]methyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

360.02615 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.033426 205.5
[M+Na]+ 383.015368 206.3
[M-H]- 359.018874 205.6
[M+NH4]+ 378.059973 206.3
[M+K]+ 398.989308 207.6
[M+H-H2O]+ 343.023410 206.2
[M+HCOO]- 405.024351 208.1
[M+CH3COO]- 419.040001 204.2
[M+Na-2H]- 381.000816 210.9
[M]+ 360.02560142 206.5
[M]- 360.02669858 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe