CID 5327635

Chembl175037

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂

SMILES

CCC1=C(NC(=O)C(=C1)/C=C/C2=NC3=CC=CC=C3O2)C

InChI

InChI=1S/C17H16N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-10H,3H2,1-2H3,(H,18,20)/b9-8+

InChIKey

BFGKJNDOSZZLHA-CMDGGOBGSA-N

Compound name

3-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 280.1212 Da
Monoisotopic Mass: 3.1
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]+	281.128476	164.9
[M+Na]+	303.110418	176.6
[M-H]-	279.113924	170.4
[M+NH4]+	298.155023	179.7
[M+K]+	319.084358	170.9
[M+H-H2O]+	263.118460	156.8
[M+HCOO]-	325.119401	186.0
[M+CH3COO]-	339.135051	177.5
[M+Na-2H]-	301.095866	169.7
[M]+	280.12065142	168.8
[M]-	280.12174858	168.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.