CID 454820

139394-04-0

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₃

SMILES

CCC1=C(NC(=O)C(=C1)OCC2=NC3=CC=CC=C3O2)C

InChI

InChI=1S/C16H16N2O3/c1-3-11-8-14(16(19)17-10(11)2)20-9-15-18-12-6-4-5-7-13(12)21-15/h4-8H,3,9H2,1-2H3,(H,17,19)

InChIKey

ZEXDHQKXYJUHQY-UHFFFAOYSA-N

Compound name

3-(1,3-benzoxazol-2-ylmethoxy)-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 284.1161 Da
Monoisotopic Mass: 2.5
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]+	285.12338	164.0
[M+Na]+	307.10532	175.5
[M-H]-	283.10882	169.6
[M+NH4]+	302.14992	178.4
[M+K]+	323.07926	171.2
[M+H-H2O]+	267.11336	155.7
[M+HCOO]-	329.11430	185.3
[M+CH3COO]-	343.12995	176.7
[M+Na-2H]-	305.09077	169.3
[M]+	284.11555	169.6
[M]-	284.11665	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe