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 152.8
[M+Na]+ 258.09231 157.2
[M-H]- 234.09581 156.9
[M+NH4]+ 253.13691 169.2
[M+K]+ 274.06625 153.6
[M+H-H2O]+ 218.10035 145.0
[M+HCOO]- 280.10129 166.3
[M+CH3COO]- 294.11694 187.8
[M+Na-2H]- 256.07776 154.3
[M]+ 235.10254 150.1
[M]- 235.10364 150.1
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.