CID 422763

886-07-7

Structural Information

Molecular Formula
C13H17NOS
SMILES
C1CCN(CC1)CSC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H17NOS/c15-13(12-7-3-1-4-8-12)16-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-11H2
InChIKey
KQZHFQDIBXVQIP-UHFFFAOYSA-N
Compound name
S-(piperidin-1-ylmethyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.10309 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11037 152.6
[M+Na]+ 258.09231 164.5
[M+NH4]+ 253.13691 161.8
[M+K]+ 274.06625 155.1
[M-H]- 234.09581 156.6
[M+Na-2H]- 256.07776 159.9
[M]+ 235.10254 155.9
[M]- 235.10364 155.9
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.