CID 19620089

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

Structural Information

Molecular Formula
C8H13ClN2O2S
SMILES
CCCCN1C=C(C(=N1)C)S(=O)(=O)Cl
InChI
InChI=1S/C8H13ClN2O2S/c1-3-4-5-11-6-8(7(2)10-11)14(9,12)13/h6H,3-5H2,1-2H3
InChIKey
WVUBGXKRBPBSJF-UHFFFAOYSA-N
Compound name
1-butyl-3-methylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03862 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04590 149.4
[M+Na]+ 259.02784 160.6
[M-H]- 235.03134 151.4
[M+NH4]+ 254.07244 168.4
[M+K]+ 275.00178 156.6
[M+H-H2O]+ 219.03588 144.0
[M+HCOO]- 281.03682 161.7
[M+CH3COO]- 295.05247 186.4
[M+Na-2H]- 257.01329 150.9
[M]+ 236.03807 156.1
[M]- 236.03917 156.1
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.