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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06156 152.4
[M+Na]+ 273.04350 163.7
[M-H]- 249.04700 154.7
[M+NH4]+ 268.08810 171.0
[M+K]+ 289.01744 160.0
[M+H-H2O]+ 233.05154 147.4
[M+HCOO]- 295.05248 163.4
[M+CH3COO]- 309.06813 191.4
[M+Na-2H]- 271.02895 151.9
[M]+ 250.05373 159.3
[M]- 250.05483 159.3
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.