CID 139022551

2344685-10-3

Structural Information

Molecular Formula
C13H21ClN2O4S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CCS(=O)(=O)Cl)C#N
InChI
InChI=1S/C13H21ClN2O4S/c1-12(2,3)20-11(17)16-7-4-13(10-15,5-8-16)6-9-21(14,18)19/h4-9H2,1-3H3
InChIKey
GKVUWKILJVMIQO-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-chlorosulfonylethyl)-4-cyanopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09106 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09834 178.2
[M+Na]+ 359.08028 186.5
[M-H]- 335.08378 180.5
[M+NH4]+ 354.12488 192.6
[M+K]+ 375.05422 183.3
[M+H-H2O]+ 319.08832 167.8
[M+HCOO]- 381.08926 181.8
[M+CH3COO]- 395.10491 211.8
[M+Na-2H]- 357.06573 180.2
[M]+ 336.09051 177.1
[M]- 336.09161 177.1
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.