CID 120887

Dtxsid30906506

Structural Information

Molecular Formula
C13H19NS
SMILES
C1CCN(CC1)CC(C2=CC=CC=C2)S
InChI
InChI=1S/C13H19NS/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2
InChIKey
BGFHIQCMSQDTMU-UHFFFAOYSA-N
Compound name
1-phenyl-2-piperidin-1-ylethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.12383 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.131106 149.6
[M+Na]+ 244.113048 153.8
[M-H]- 220.116554 153.7
[M+NH4]+ 239.157653 166.7
[M+K]+ 260.086988 150.3
[M+H-H2O]+ 204.121090 141.9
[M+HCOO]- 266.122031 162.7
[M+CH3COO]- 280.137681 160.4
[M+Na-2H]- 242.098496 151.1
[M]+ 221.12328142 146.3
[M]- 221.12437858 146.3
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.