CID 15459

Metaxalone

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C

InChI

InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)

InChIKey

IMWZZHHPURKASS-UHFFFAOYSA-N

Compound name

5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 74
References: 7241
Patents: 221.1052 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]+	222.11248	149.1
[M+Na]+	244.09442	161.0
[M+NH4]+	239.13902	156.4
[M+K]+	260.06836	157.4
[M-H]-	220.09792	152.3
[M+Na-2H]-	242.07987	153.9
[M]+	221.10465	151.5
[M]-	221.10575	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe