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

7
Annotation Hits: 76
References: 7506
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	148.1
[M+Na]+	244.09442	156.1
[M-H]-	220.09792	153.0
[M+NH4]+	239.13902	165.2
[M+K]+	260.06836	154.2
[M+H-H2O]+	204.10246	141.5
[M+HCOO]-	266.10340	168.2
[M+CH3COO]-	280.11905	185.4
[M+Na-2H]-	242.07987	151.0
[M]+	221.10465	148.5
[M]-	221.10575	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe