CID 2826245

Cds1_000823

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₃S

SMILES

C1CN(CCC1NC(=O)CSCC(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C16H22N2O3S/c19-15(11-22-12-16(20)21)17-14-6-8-18(9-7-14)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,19)(H,20,21)

InChIKey

XGWLQPIKFDOHIQ-UHFFFAOYSA-N

Compound name

2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 322.1351 Da
Monoisotopic Mass: -0.4
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]+	323.142376	174.5
[M+Na]+	345.124318	176.6
[M-H]-	321.127824	176.7
[M+NH4]+	340.168923	186.0
[M+K]+	361.098258	172.3
[M+H-H2O]+	305.132360	166.0
[M+HCOO]-	367.133301	186.0
[M+CH3COO]-	381.148951	204.6
[M+Na-2H]-	343.109766	173.4
[M]+	322.13455142	172.2
[M]-	322.13564858	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.