CID 43531775

1-tert-butyl-3,5-dimethyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C9H15ClN2O2S
SMILES
CC1=C(C(=NN1C(C)(C)C)C)S(=O)(=O)Cl
InChI
InChI=1S/C9H15ClN2O2S/c1-6-8(15(10,13)14)7(2)12(11-6)9(3,4)5/h1-5H3
InChIKey
SYPWLWGKWIMAOE-UHFFFAOYSA-N
Compound name
1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

250.05428 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06156 154.2
[M+Na]+ 273.04350 166.2
[M-H]- 249.04700 156.8
[M+NH4]+ 268.08810 173.1
[M+K]+ 289.01744 162.4
[M+H-H2O]+ 233.05154 149.6
[M+HCOO]- 295.05248 164.6
[M+CH3COO]- 309.06813 190.3
[M+Na-2H]- 271.02895 155.7
[M]+ 250.05373 161.0
[M]- 250.05483 161.0
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

patents stripe