CID 49059

Beta-piperidinoethyl m-ethylthiobenzoate

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CCSC1=CC=CC(=C1)C(=O)OCCN2CCCCC2
InChI
InChI=1S/C16H23NO2S/c1-2-20-15-8-6-7-14(13-15)16(18)19-12-11-17-9-4-3-5-10-17/h6-8,13H,2-5,9-12H2,1H3
InChIKey
XSGPCOQDFQBOGT-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 3-ethylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 168.7
[M+Na]+ 316.13418 179.9
[M+NH4]+ 311.17878 176.9
[M+K]+ 332.10812 170.5
[M-H]- 292.13768 172.1
[M+Na-2H]- 314.11963 174.6
[M]+ 293.14441 171.7
[M]- 293.14551 171.7
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.