CID 49046

67032-53-5

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CCCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2
InChI
InChI=1S/C18H27NO2S/c1-2-3-15-22-17-10-6-5-9-16(17)18(20)21-14-13-19-11-7-4-8-12-19/h5-6,9-10H,2-4,7-8,11-15H2,1H3
InChIKey
PDFZQDDWVJHHKB-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 2-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 177.8
[M+Na]+ 344.16546 180.6
[M-H]- 320.16896 181.2
[M+NH4]+ 339.21006 190.8
[M+K]+ 360.13940 176.4
[M+H-H2O]+ 304.17350 168.9
[M+HCOO]- 366.17444 189.8
[M+CH3COO]- 380.19009 205.8
[M+Na-2H]- 342.15091 176.2
[M]+ 321.17569 178.6
[M]- 321.17679 178.6
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.