CID 484745

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

Structural Information

Molecular Formula
C12H9ClN4O2
SMILES
CCOC(=O)C1=C2N=NC3=C(N2N=C1)C=CC(=C3)Cl
InChI
InChI=1S/C12H9ClN4O2/c1-2-19-12(18)8-6-14-17-10-4-3-7(13)5-9(10)15-16-11(8)17/h3-6H,2H2,1H3
InChIKey
XIUFHTQTAURXIW-UHFFFAOYSA-N
Compound name
ethyl 7-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04868 158.2
[M+Na]+ 299.03062 171.3
[M-H]- 275.03412 159.2
[M+NH4]+ 294.07522 173.9
[M+K]+ 315.00456 165.9
[M+H-H2O]+ 259.03866 149.4
[M+HCOO]- 321.03960 173.0
[M+CH3COO]- 335.05525 170.4
[M+Na-2H]- 297.01607 165.1
[M]+ 276.04085 165.3
[M]- 276.04195 165.3
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.