CID 454827

Chembl367515

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCC1=C(NC(=O)C(=C1)CC2=NC3=CC=CC=C3O2)C

InChI

InChI=1S/C16H16N2O2/c1-3-11-8-12(16(19)17-10(11)2)9-15-18-13-6-4-5-7-14(13)20-15/h4-8H,3,9H2,1-2H3,(H,17,19)

InChIKey

BUYNMGMCEWNECY-UHFFFAOYSA-N

Compound name

3-(1,3-benzoxazol-2-ylmethyl)-5-ethyl-6-methyl-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	161.0
[M+Na]+	291.110418	172.7
[M-H]-	267.113924	166.6
[M+NH4]+	286.155023	176.3
[M+K]+	307.084358	167.8
[M+H-H2O]+	251.118460	152.9
[M+HCOO]-	313.119401	182.2
[M+CH3COO]-	327.135051	173.9
[M+Na-2H]-	289.095866	166.3
[M]+	268.12065142	165.2
[M]-	268.12174858	165.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.