CID 70363

3,7-dinitro-1,3,5,7-tetraazabicyclo[3.3.1]nonane

Structural Information

Molecular Formula
C5H10N6O4
SMILES
C1N2CN(CN1CN(C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H10N6O4/c12-10(13)8-2-6-1-7(4-8)5-9(3-6)11(14)15/h1-5H2
InChIKey
UOYIYWCAYFTQLH-UHFFFAOYSA-N
Compound name
3,7-dinitro-1,3,5,7-tetrazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1134
Patents

218.07635 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08363 141.2
[M+Na]+ 241.06557 145.5
[M-H]- 217.06907 138.7
[M+NH4]+ 236.11017 153.4
[M+K]+ 257.03951 136.8
[M+H-H2O]+ 201.07361 141.8
[M+HCOO]- 263.07455 156.1
[M+CH3COO]- 277.09020 177.9
[M+Na-2H]- 239.05102 153.5
[M]+ 218.07580 133.2
[M]- 218.07690 133.2
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