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 153.2
[M+Na]+ 273.04350 164.9
[M-H]- 249.04700 155.4
[M+NH4]+ 268.08810 172.0
[M+K]+ 289.01744 160.6
[M+H-H2O]+ 233.05154 148.0
[M+HCOO]- 295.05248 165.2
[M+CH3COO]- 309.06813 190.5
[M+Na-2H]- 271.02895 153.7
[M]+ 250.05373 160.7
[M]- 250.05483 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.