CID 341523

Brn 5634076

Structural Information

Molecular Formula
C17H14N4O3S
SMILES
CC1=NN(C(=O)C1)C2=NS(=O)(=O)C3=CC=CC=C3N2C4=CC=CC=C4
InChI
InChI=1S/C17H14N4O3S/c1-12-11-16(22)21(18-12)17-19-25(23,24)15-10-6-5-9-14(15)20(17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKey
IJMXWLDPQZCZMZ-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-4-phenyl-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

354.07867 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.08595 179.9
[M+Na]+ 377.06789 195.5
[M+NH4]+ 372.11249 187.9
[M+K]+ 393.04183 186.4
[M-H]- 353.07139 183.5
[M+Na-2H]- 375.05334 188.9
[M]+ 354.07812 183.7
[M]- 354.07922 183.7
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.