CID 484717

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

Structural Information

Molecular Formula
C12H9N5O5
SMILES
CCOC(=O)C1=C2N=[N+](C3=C(N2N=C1)C=CC(=C3)[N+](=O)[O-])[O-]
InChI
InChI=1S/C12H9N5O5/c1-2-22-12(18)8-6-13-15-9-4-3-7(17(20)21)5-10(9)16(19)14-11(8)15/h3-6H,2H2,1H3
InChIKey
IKKPKRSBULSGMA-UHFFFAOYSA-N
Compound name
ethyl 7-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.06036 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06764 165.6
[M+Na]+ 326.04958 174.3
[M-H]- 302.05308 166.3
[M+NH4]+ 321.09418 176.6
[M+K]+ 342.02352 162.2
[M+H-H2O]+ 286.05762 165.4
[M+HCOO]- 348.05856 184.3
[M+CH3COO]- 362.07421 189.2
[M+Na-2H]- 324.03503 177.1
[M]+ 303.05981 165.9
[M]- 303.06091 165.9
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.