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]+ 312.17806 173.6
[M+Na]+ 334.16000 176.1
[M-H]- 310.16350 179.8
[M+NH4]+ 329.20460 186.3
[M+K]+ 350.13394 170.2
[M+H-H2O]+ 294.16804 163.9
[M+HCOO]- 356.16898 185.9
[M+CH3COO]- 370.18463 182.2
[M+Na-2H]- 332.14545 174.1
[M]+ 311.17023 169.9
[M]- 311.17133 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.