CID 341521

4h-1,2,4-benzothiadiazine, 3-(2,3-dihydro-3,3,5-trimethyl-1h-pyrazol-1-yl)-4-methyl-, s,s-dioxide

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂S

SMILES

CC1=CC(NN1C2=NS(=O)(=O)C3=CC=CC=C3N2C)(C)C

InChI

InChI=1S/C14H18N4O2S/c1-10-9-14(2,3)16-18(10)13-15-21(19,20)12-8-6-5-7-11(12)17(13)4/h5-9,16H,1-4H3

InChIKey

UNNNCHIUOKKUHT-UHFFFAOYSA-N

Compound name

4-methyl-3-(3,5,5-trimethyl-1H-pyrazol-2-yl)-1lambda6,2,4-benzothiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.11505 Da
Monoisotopic Mass: 1.3
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]+	307.122326	167.1
[M+Na]+	329.104268	180.0
[M-H]-	305.107774	169.6
[M+NH4]+	324.148873	184.3
[M+K]+	345.078208	174.5
[M+H-H2O]+	289.112310	160.1
[M+HCOO]-	351.113251	178.5
[M+CH3COO]-	365.128901	178.5
[M+Na-2H]-	327.089716	169.5
[M]+	306.11450142	170.0
[M]-	306.11559858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.