CID 154266

4-piperidinecarbonitrile, 3-methyl-1-((4-methylphenyl)sulfonyl)-4-phenyl-, (3r,4s)-rel-

Structural Information

Molecular Formula
C20H22N2O2S
SMILES
C[C@H]1CN(CC[C@@]1(C#N)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3/t17-,20-/m0/s1
InChIKey
XFZXKHZEHPBOOY-PXNSSMCTSA-N
Compound name
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14748 178.0
[M+Na]+ 377.12942 191.0
[M+NH4]+ 372.17402 183.6
[M+K]+ 393.10336 177.4
[M-H]- 353.13292 175.5
[M+Na-2H]- 375.11487 185.3
[M]+ 354.13965 179.1
[M]- 354.14075 179.1
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.