CID 138039727

2241141-22-8

Structural Information

Molecular Formula
C16H20ClNO4S
SMILES
C1CC2CN(C(C1)C2CS(=O)(=O)Cl)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H20ClNO4S/c17-23(20,21)11-14-13-7-4-8-15(14)18(9-13)16(19)22-10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2
InChIKey
LGKWYJGMNHQOTB-UHFFFAOYSA-N
Compound name
benzyl 8-(chlorosulfonylmethyl)-6-azabicyclo[3.2.1]octane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08017 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08745 181.7
[M+Na]+ 380.06939 188.3
[M-H]- 356.07289 185.9
[M+NH4]+ 375.11399 197.9
[M+K]+ 396.04333 183.8
[M+H-H2O]+ 340.07743 176.3
[M+HCOO]- 402.07837 188.1
[M+CH3COO]- 416.09402 206.2
[M+Na-2H]- 378.05484 182.3
[M]+ 357.07962 185.8
[M]- 357.08072 185.8
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.