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]+ 293.070296 163.1
[M+Na]+ 315.052238 176.4
[M-H]- 291.055744 167.0
[M+NH4]+ 310.096843 179.2
[M+K]+ 331.026178 171.7
[M+H-H2O]+ 275.060280 155.5
[M+HCOO]- 337.061221 176.9
[M+CH3COO]- 351.076871 175.3
[M+Na-2H]- 313.037686 165.3
[M]+ 292.06247142 167.2
[M]- 292.06356858 167.2
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.