CID 66020398

3-tert-butyl-1-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C8H13ClN2O2S
SMILES
CC(C)(C)C1=NN(C=C1S(=O)(=O)Cl)C
InChI
InChI=1S/C8H13ClN2O2S/c1-8(2,3)7-6(14(9,12)13)5-11(4)10-7/h5H,1-4H3
InChIKey
ZRAZJRKZYZHTML-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-methylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03862 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04590 150.5
[M+Na]+ 259.02784 162.2
[M-H]- 235.03134 153.0
[M+NH4]+ 254.07244 169.7
[M+K]+ 275.00178 158.6
[M+H-H2O]+ 219.03588 145.8
[M+HCOO]- 281.03682 161.3
[M+CH3COO]- 295.05247 186.1
[M+Na-2H]- 257.01329 153.1
[M]+ 236.03807 156.6
[M]- 236.03917 156.6
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.