CID 206422

1,3-dinitro-5-nitrosohexahydro-1h-1,3,5-triazepine

Structural Information

Molecular Formula
C4H8N6O5
SMILES
C1CN(CN(CN1N=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H8N6O5/c11-5-6-1-2-7(9(12)13)4-8(3-6)10(14)15/h1-4H2
InChIKey
PHSFGFFIQNTJJJ-UHFFFAOYSA-N
Compound name
1,3-dinitro-5-nitroso-1,3,5-triazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05562 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06290 143.4
[M+Na]+ 243.04484 147.2
[M-H]- 219.04834 145.9
[M+NH4]+ 238.08944 154.8
[M+K]+ 259.01878 145.3
[M+H-H2O]+ 203.05288 141.5
[M+HCOO]- 265.05382 164.7
[M+CH3COO]- 279.06947 182.4
[M+Na-2H]- 241.03029 153.4
[M]+ 220.05507 135.3
[M]- 220.05617 135.3
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

No patent data available for this compound.