CID 154266

(+-)-trans-3-methyl-1-((4-methylphenyl)sulfonyl)-4-phenylpiperidine-4-carbonitrile

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 192.5
[M+Na]+ 377.12942 202.4
[M-H]- 353.13292 199.1
[M+NH4]+ 372.17402 204.8
[M+K]+ 393.10336 194.5
[M+H-H2O]+ 337.13746 177.7
[M+HCOO]- 399.13840 201.9
[M+CH3COO]- 413.15405 219.4
[M+Na-2H]- 375.11487 193.4
[M]+ 354.13965 186.7
[M]- 354.14075 186.7
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.