CID 356868

17975-46-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=NOC(=O)C1=CC2=CC=C(C=C2)OC

InChI

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

InChIKey

BDRUBILCCDSZIW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.0739 Da
Monoisotopic Mass: 2.2
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	144.7
[M+Na]+	240.06312	154.6
[M-H]-	216.06662	151.5
[M+NH4]+	235.10772	162.8
[M+K]+	256.03706	152.8
[M+H-H2O]+	200.07116	138.0
[M+HCOO]-	262.07210	168.0
[M+CH3COO]-	276.08775	186.1
[M+Na-2H]-	238.04857	149.2
[M]+	217.07335	147.6
[M]-	217.07445	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe