CID 484721

3-bromo-7-nitropyrazolo[5,1-c][1,2,4] benzotriazine-5-oxide

Structural Information

Molecular Formula
C9H4BrN5O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])[N+](=NC3=C(C=NN23)Br)[O-]
InChI
InChI=1S/C9H4BrN5O3/c10-6-4-11-13-7-2-1-5(15(17)18)3-8(7)14(16)12-9(6)13/h1-4H
InChIKey
XCOSWOFJRRTOSE-UHFFFAOYSA-N
Compound name
3-bromo-7-nitro-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

308.94974 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.95702 159.1
[M+Na]+ 331.93896 172.2
[M-H]- 307.94246 162.9
[M+NH4]+ 326.98356 174.3
[M+K]+ 347.91290 153.1
[M+H-H2O]+ 291.94700 165.3
[M+HCOO]- 353.94794 177.4
[M+CH3COO]- 367.96359 187.6
[M+Na-2H]- 329.92441 172.8
[M]+ 308.94919 177.0
[M]- 308.95029 177.0
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.