CID 43531726

3,5-dimethyl-1-(2-methylpropyl)-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₅ClN₂O₂S

SMILES

CC1=C(C(=NN1CC(C)C)C)S(=O)(=O)Cl

InChI

InChI=1S/C9H15ClN2O2S/c1-6(2)5-12-8(4)9(7(3)11-12)15(10,13)14/h6H,5H2,1-4H3

InChIKey

JJVAWKPCVGZSNI-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.05428 Da
Monoisotopic Mass: 2.3
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]+	251.061556	152.4
[M+Na]+	273.043498	163.7
[M-H]-	249.047004	154.7
[M+NH4]+	268.088103	171.0
[M+K]+	289.017438	160.0
[M+H-H2O]+	233.051540	147.4
[M+HCOO]-	295.052481	163.4
[M+CH3COO]-	309.068131	191.4
[M+Na-2H]-	271.028946	151.9
[M]+	250.05373142	159.3
[M]-	250.05482858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.