CID 689546

4-(4-methoxybenzylidene)-2-phenyl-2-oxazolin-5-one

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

COC1=CC=C(C=C1)/C=C/2\C(=O)OC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C17H13NO3/c1-20-14-9-7-12(8-10-14)11-15-17(19)21-16(18-15)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+

InChIKey

MGAHWEWWFYOBNW-RVDMUPIBSA-N

Compound name

(4E)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 279.08954 Da
Monoisotopic Mass: 3.5
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]+	280.096816	162.4
[M+Na]+	302.078758	171.3
[M-H]-	278.082264	172.0
[M+NH4]+	297.123363	177.3
[M+K]+	318.052698	167.8
[M+H-H2O]+	262.086800	153.9
[M+HCOO]-	324.087741	185.3
[M+CH3COO]-	338.103391	175.2
[M+Na-2H]-	300.064206	166.1
[M]+	279.08899142	164.3
[M]-	279.09008858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe