CID 2821557

Mls000860749

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂S

SMILES

C1=CC=C(C=C1)OCCSCC(=O)NCC2=CC=NC=C2

InChI

InChI=1S/C16H18N2O2S/c19-16(18-12-14-6-8-17-9-7-14)13-21-11-10-20-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,19)

InChIKey

KNACKWVAAPQNQS-UHFFFAOYSA-N

Compound name

2-(2-phenoxyethylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 302.1089 Da
Monoisotopic Mass: 2.3
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]+	303.116176	168.8
[M+Na]+	325.098118	173.8
[M-H]-	301.101624	173.2
[M+NH4]+	320.142723	182.1
[M+K]+	341.072058	169.1
[M+H-H2O]+	285.106160	159.6
[M+HCOO]-	347.107101	186.7
[M+CH3COO]-	361.122751	202.5
[M+Na-2H]-	323.083566	172.4
[M]+	302.10835142	171.8
[M]-	302.10944858	171.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.