CID 484715

3,7-dinitro-pyrazolo[5,1-c][1,2,4] benzotriazine 5-oxide

Structural Information

Molecular Formula
C9H4N6O5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])[N+](=NC3=C(C=NN23)[N+](=O)[O-])[O-]
InChI
InChI=1S/C9H4N6O5/c16-13-7-3-5(14(17)18)1-2-6(7)12-9(11-13)8(4-10-12)15(19)20/h1-4H
InChIKey
BPLSARULCRVGMM-UHFFFAOYSA-N
Compound name
3,7-dinitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.02432 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03160 158.6
[M+Na]+ 299.01354 166.0
[M-H]- 275.01704 159.6
[M+NH4]+ 294.05814 168.9
[M+K]+ 314.98748 150.4
[M+H-H2O]+ 259.02158 162.2
[M+HCOO]- 321.02252 178.0
[M+CH3COO]- 335.03817 182.1
[M+Na-2H]- 296.99899 173.7
[M]+ 276.02377 154.6
[M]- 276.02487 154.6
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.