CID 59071

Ta 58

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CCOC(=O)C1(CCN(CC1)CCSCC)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO2S/c1-3-21-17(20)18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-22-4-2/h5-9H,3-4,10-15H2,1-2H3
InChIKey
XYDWMDUXTKQWRR-UHFFFAOYSA-N
Compound name
ethyl 1-(2-ethylsulfanylethyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17624 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 177.5
[M+Na]+ 344.16546 188.3
[M+NH4]+ 339.21006 186.7
[M+K]+ 360.13940 176.8
[M-H]- 320.16896 180.7
[M+Na-2H]- 342.15091 184.5
[M]+ 321.17569 180.5
[M]- 321.17679 180.5
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.