CID 120887

1017-26-1

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]+ 222.13111 149.6
[M+Na]+ 244.11305 153.8
[M-H]- 220.11655 153.7
[M+NH4]+ 239.15765 166.7
[M+K]+ 260.08699 150.3
[M+H-H2O]+ 204.12109 141.9
[M+HCOO]- 266.12203 162.7
[M+CH3COO]- 280.13768 160.4
[M+Na-2H]- 242.09850 151.1
[M]+ 221.12328 146.3
[M]- 221.12438 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.