CID 484713

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

Structural Information

Molecular Formula
C9H5N5O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])[N+](=NC3=CC=NN23)[O-]
InChI
InChI=1S/C9H5N5O3/c15-13-8-5-6(14(16)17)1-2-7(8)12-9(11-13)3-4-10-12/h1-5H
InChIKey
IGGARLYKOLKANB-UHFFFAOYSA-N
Compound name
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

231.03925 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04653 146.1
[M+Na]+ 254.02847 156.1
[M-H]- 230.03197 146.8
[M+NH4]+ 249.07307 160.1
[M+K]+ 270.00241 143.6
[M+H-H2O]+ 214.03651 146.3
[M+HCOO]- 276.03745 166.5
[M+CH3COO]- 290.05310 176.6
[M+Na-2H]- 252.01392 160.2
[M]+ 231.03870 144.2
[M]- 231.03980 144.2
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.