CID 49047

Beta-piperidinoethyl m-butylthiobenzoate

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CCCCSC1=CC=C(C=C1)C(=O)OCCN2CCCCC2
InChI
InChI=1S/C18H27NO2S/c1-2-3-15-22-17-9-7-16(8-10-17)18(20)21-14-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3
InChIKey
ZKGKEEWMRXLJRV-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 4-butylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17624 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 177.4
[M+Na]+ 344.16546 188.1
[M+NH4]+ 339.21006 185.1
[M+K]+ 360.13940 178.2
[M-H]- 320.16896 180.7
[M+Na-2H]- 342.15091 182.7
[M]+ 321.17569 180.2
[M]- 321.17679 180.2
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.