CID 1550410

31730-24-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=N/C(=C/C2=CC=C(C=C2)OC)/C(=O)O1

InChI

InChI=1S/C12H11NO3/c1-8-13-11(12(14)16-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7+

InChIKey

NRQHBNNTBIDSRK-YRNVUSSQSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1074
Patents: 217.0739 Da
Monoisotopic Mass: 1.9
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	146.5
[M+Na]+	240.06312	159.9
[M+NH4]+	235.10772	153.9
[M+K]+	256.03706	155.7
[M-H]-	216.06662	150.1
[M+Na-2H]-	238.04857	152.7
[M]+	217.07335	149.3
[M]-	217.07445	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe