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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06156 157.2
[M+Na]+ 273.04350 168.6
[M+NH4]+ 268.08810 163.9
[M+K]+ 289.01744 162.8
[M-H]- 249.04700 156.2
[M+Na-2H]- 271.02895 159.9
[M]+ 250.05373 159.2
[M]- 250.05483 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.