CID 165817415

Tert-butyl 3-[5-(chlorosulfonyl)-1h-pyrazol-1-yl]azetidine-1-carboxylate

Structural Information

Molecular Formula
C11H16ClN3O4S
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C(=CC=N2)S(=O)(=O)Cl
InChI
InChI=1S/C11H16ClN3O4S/c1-11(2,3)19-10(16)14-6-8(7-14)15-9(4-5-13-15)20(12,17)18/h4-5,8H,6-7H2,1-3H3
InChIKey
BGTIOKWZQGOOGW-UHFFFAOYSA-N
Compound name
tert-butyl 3-(5-chlorosulfonylpyrazol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06228 165.2
[M+Na]+ 344.04422 172.0
[M-H]- 320.04772 168.2
[M+NH4]+ 339.08882 172.3
[M+K]+ 360.01816 172.3
[M+H-H2O]+ 304.05226 153.2
[M+HCOO]- 366.05320 171.7
[M+CH3COO]- 380.06885 201.6
[M+Na-2H]- 342.02967 165.5
[M]+ 321.05445 179.4
[M]- 321.05555 179.4
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.