CID 1712094

Oxazolone

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CCO/C=C\1/C(=O)OC(=N1)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-

InChIKey

SJHPCNCNNSSLPL-NTMALXAHSA-N

Compound name

(4Z)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1420
References: 22421
Patents: 217.0739 Da
Monoisotopic Mass: 2.1
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]+	218.08118	145.1
[M+Na]+	240.06312	154.0
[M-H]-	216.06662	151.5
[M+NH4]+	235.10772	162.8
[M+K]+	256.03706	152.3
[M+H-H2O]+	200.07116	138.0
[M+HCOO]-	262.07210	168.4
[M+CH3COO]-	276.08775	184.9
[M+Na-2H]-	238.04857	150.2
[M]+	217.07335	147.6
[M]-	217.07445	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe