CID 454838

Chembl177191

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCC1=CNC(=O)C(=C1)CCC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C16H16N2O2/c1-2-11-9-12(16(19)17-10-11)7-8-15-18-13-5-3-4-6-14(13)20-15/h3-6,9-10H,2,7-8H2,1H3,(H,17,19)

InChIKey

GYMVKFBOCODOGD-UHFFFAOYSA-N

Compound name

3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.1212 Da
Monoisotopic Mass: 2.7
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]+	269.128476	160.6
[M+Na]+	291.110418	171.4
[M-H]-	267.113924	165.8
[M+NH4]+	286.155023	175.5
[M+K]+	307.084358	166.5
[M+H-H2O]+	251.118460	152.3
[M+HCOO]-	313.119401	181.8
[M+CH3COO]-	327.135051	173.1
[M+Na-2H]-	289.095866	166.7
[M]+	268.12065142	164.4
[M]-	268.12174858	164.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.