CID 2822717

Maybridge3_003987

Structural Information

Molecular Formula

C₁₇H₂₀N₂OS

SMILES

C1CN(CCC1N2C=CC=C2)C(=O)CSC3=CC=CC=C3

InChI

InChI=1S/C17H20N2OS/c20-17(14-21-16-6-2-1-3-7-16)19-12-8-15(9-13-19)18-10-4-5-11-18/h1-7,10-11,15H,8-9,12-14H2

InChIKey

PLPBOIWVLDBLOW-UHFFFAOYSA-N

Compound name

2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 300.12964 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.136916	170.7
[M+Na]+	323.118858	175.9
[M-H]-	299.122364	177.0
[M+NH4]+	318.163463	184.9
[M+K]+	339.092798	171.0
[M+H-H2O]+	283.126900	161.5
[M+HCOO]-	345.127841	184.0
[M+CH3COO]-	359.143491	180.5
[M+Na-2H]-	321.104306	169.1
[M]+	300.12909142	168.7
[M]-	300.13018858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.