CID 139026358

2361634-02-6

Structural Information

Molecular Formula
C12H19ClN2O4S
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CS(=O)(=O)Cl)C#N
InChI
InChI=1S/C12H19ClN2O4S/c1-11(2,3)19-10(16)15-6-4-5-12(7-14,8-15)9-20(13,17)18/h4-6,8-9H2,1-3H3
InChIKey
CCHYKAUWRVOPKV-UHFFFAOYSA-N
Compound name
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0754 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08268 174.6
[M+Na]+ 345.06462 183.2
[M-H]- 321.06812 177.0
[M+NH4]+ 340.10922 189.4
[M+K]+ 361.03856 180.2
[M+H-H2O]+ 305.07266 164.3
[M+HCOO]- 367.07360 178.4
[M+CH3COO]- 381.08925 209.1
[M+Na-2H]- 343.05007 176.9
[M]+ 322.07485 173.1
[M]- 322.07595 173.1
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.