CID 3065178

Brn 5609120

Structural Information

Molecular Formula
C13H14N4O3S
SMILES
CCN1C2=CC=CC=C2S(=O)(=O)N=C1N3C(=O)CC(=N3)C
InChI
InChI=1S/C13H14N4O3S/c1-3-16-10-6-4-5-7-11(10)21(19,20)15-13(16)17-12(18)8-9(2)14-17/h4-7H,3,8H2,1-2H3
InChIKey
OVMIWTGQGFGFLL-UHFFFAOYSA-N
Compound name
2-(4-ethyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.07867 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08595 167.3
[M+Na]+ 329.06789 180.2
[M-H]- 305.07139 171.0
[M+NH4]+ 324.11249 182.9
[M+K]+ 345.04183 175.2
[M+H-H2O]+ 289.07593 159.5
[M+HCOO]- 351.07687 180.7
[M+CH3COO]- 365.09252 179.0
[M+Na-2H]- 327.05334 169.1
[M]+ 306.07812 171.7
[M]- 306.07922 171.7
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.