CID 3062945

Piperidine, 1-(3-(phenyl)-3-(phenylthio)propyl)-, oxalate

Structural Information

Molecular Formula
C20H25NS
SMILES
C1CCN(CC1)CCC(C2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(22-19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2
InChIKey
RZXUEKYECWZPNC-UHFFFAOYSA-N
Compound name
1-(3-phenyl-3-phenylsulfanylpropyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.17078 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.178056 173.6
[M+Na]+ 334.159998 176.1
[M-H]- 310.163504 179.8
[M+NH4]+ 329.204603 186.3
[M+K]+ 350.133938 170.2
[M+H-H2O]+ 294.168040 163.9
[M+HCOO]- 356.168981 185.9
[M+CH3COO]- 370.184631 182.2
[M+Na-2H]- 332.145446 174.1
[M]+ 311.17023142 169.9
[M]- 311.17132858 169.9
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.