CID 54594799

5-tert-butyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C7H11ClN2O2S
SMILES
CC(C)(C)C1=C(C=NN1)S(=O)(=O)Cl
InChI
InChI=1S/C7H11ClN2O2S/c1-7(2,3)6-5(4-9-10-6)13(8,11)12/h4H,1-3H3,(H,9,10)
InChIKey
ABOMRAOEHFYMJG-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.02298 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03026 147.3
[M+Na]+ 245.01220 158.0
[M-H]- 221.01570 148.1
[M+NH4]+ 240.05680 165.9
[M+K]+ 260.98614 153.8
[M+H-H2O]+ 205.02024 142.7
[M+HCOO]- 267.02118 156.9
[M+CH3COO]- 281.03683 179.4
[M+Na-2H]- 242.99765 150.4
[M]+ 222.02243 150.7
[M]- 222.02353 150.7
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.