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

4
Patents

250.05428 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.061556 154.2
[M+Na]+ 273.043498 166.2
[M-H]- 249.047004 156.8
[M+NH4]+ 268.088103 173.1
[M+K]+ 289.017438 162.4
[M+H-H2O]+ 233.051540 149.6
[M+HCOO]- 295.052481 164.6
[M+CH3COO]- 309.068131 190.3
[M+Na-2H]- 271.028946 155.7
[M]+ 250.05373142 161.0
[M]- 250.05482858 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