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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.085946	167.3
[M+Na]+	329.067888	180.2
[M-H]-	305.071394	171.0
[M+NH4]+	324.112493	182.9
[M+K]+	345.041828	175.2
[M+H-H2O]+	289.075930	159.5
[M+HCOO]-	351.076871	180.7
[M+CH3COO]-	365.092521	179.0
[M+Na-2H]-	327.053336	169.1
[M]+	306.07812142	171.7
[M]-	306.07921858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.