CID 484718

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

Structural Information

Molecular Formula
C12H9N5O4
SMILES
CCOC(=O)C1=C2N=NC3=C(N2N=C1)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O4/c1-2-21-12(18)8-6-13-16-10-4-3-7(17(19)20)5-9(10)14-15-11(8)16/h3-6H,2H2,1H3
InChIKey
KTAZOVOQNMHQBN-UHFFFAOYSA-N
Compound name
ethyl 7-nitropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.06546 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07274 159.3
[M+Na]+ 310.05468 169.2
[M-H]- 286.05818 161.0
[M+NH4]+ 305.09928 172.5
[M+K]+ 326.02862 161.9
[M+H-H2O]+ 270.06272 154.6
[M+HCOO]- 332.06366 179.8
[M+CH3COO]- 346.07931 194.6
[M+Na-2H]- 308.04013 169.6
[M]+ 287.06491 162.7
[M]- 287.06601 162.7
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.