CID 61058310

4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula

C₉H₁₅ClN₂O₂S

SMILES

CC1=C(C(=NN1CCS(=O)(=O)C)C)CCl

InChI

InChI=1S/C9H15ClN2O2S/c1-7-9(6-10)8(2)12(11-7)4-5-15(3,13)14/h4-6H2,1-3H3

InChIKey

XMKTYUJSDIMELK-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.05428 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]+	251.061556	153.2
[M+Na]+	273.043498	164.9
[M-H]-	249.047004	155.4
[M+NH4]+	268.088103	172.0
[M+K]+	289.017438	160.6
[M+H-H2O]+	233.051540	148.0
[M+HCOO]-	295.052481	165.2
[M+CH3COO]-	309.068131	190.5
[M+Na-2H]-	271.028946	153.7
[M]+	250.05373142	160.7
[M]-	250.05482858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.