CID 484744

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

Structural Information

Molecular Formula
C12H9ClN4O3
SMILES
CCOC(=O)C1=C2N=[N+](C3=C(N2N=C1)C=CC(=C3)Cl)[O-]
InChI
InChI=1S/C12H9ClN4O3/c1-2-20-12(18)8-6-14-16-9-4-3-7(13)5-10(9)17(19)15-11(8)16/h3-6H,2H2,1H3
InChIKey
HQHLFDHPRHQEPS-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-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

292.03632 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04360 162.2
[M+Na]+ 315.02554 174.1
[M-H]- 291.02904 162.1
[M+NH4]+ 310.07014 176.1
[M+K]+ 330.99948 164.3
[M+H-H2O]+ 275.03358 158.3
[M+HCOO]- 337.03452 175.9
[M+CH3COO]- 351.05017 190.3
[M+Na-2H]- 313.01099 170.5
[M]+ 292.03577 166.6
[M]- 292.03687 166.6
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.