CID 60351

Thiobenzoic acid o-2-piperidinoethyl ester hydrochloride

Structural Information

Molecular Formula
C14H19NOS
SMILES
C1CCN(CC1)CCOC(=S)C2=CC=CC=C2
InChI
InChI=1S/C14H19NOS/c17-14(13-7-3-1-4-8-13)16-12-11-15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2
InChIKey
UIYQDIPSXCAJFN-UHFFFAOYSA-N
Compound name
O-(2-piperidin-1-ylethyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.11873 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12601 157.2
[M+Na]+ 272.10795 161.1
[M-H]- 248.11145 161.1
[M+NH4]+ 267.15255 173.0
[M+K]+ 288.08189 157.3
[M+H-H2O]+ 232.11599 149.1
[M+HCOO]- 294.11693 170.3
[M+CH3COO]- 308.13258 190.8
[M+Na-2H]- 270.09340 158.1
[M]+ 249.11818 154.8
[M]- 249.11928 154.8
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.