CID 341522

Brn 5602807

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
CC1=NN(C(=O)C1)C2=NS(=O)(=O)C3=CC=CC=C3N2C
InChI
InChI=1S/C12H12N4O3S/c1-8-7-11(17)16(13-8)12-14-20(18,19)10-6-4-3-5-9(10)15(12)2/h3-6H,7H2,1-2H3
InChIKey
CBAOOIHDULCEBQ-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06302 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07030 165.4
[M+Na]+ 315.05224 179.1
[M+NH4]+ 310.09684 173.0
[M+K]+ 331.02618 171.4
[M-H]- 291.05574 166.3
[M+Na-2H]- 313.03769 171.4
[M]+ 292.06247 168.0
[M]- 292.06357 168.0
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.