CID 19620107

1006496-01-0

Structural Information

Molecular Formula
C8H13ClN2O2S
SMILES
CC1=C(C=NN1CC(C)C)S(=O)(=O)Cl
InChI
InChI=1S/C8H13ClN2O2S/c1-6(2)5-11-7(3)8(4-10-11)14(9,12)13/h4,6H,5H2,1-3H3
InChIKey
NJONIMLYPRNDNV-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03862 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04590 148.7
[M+Na]+ 259.02784 159.6
[M-H]- 235.03134 150.8
[M+NH4]+ 254.07244 167.6
[M+K]+ 275.00178 156.1
[M+H-H2O]+ 219.03588 143.5
[M+HCOO]- 281.03682 160.0
[M+CH3COO]- 295.05247 187.2
[M+Na-2H]- 257.01329 149.3
[M]+ 236.03807 154.9
[M]- 236.03917 154.9
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.