CID 34521

Toloxatone

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CC1=CC(=CC=C1)N2CC(OC2=O)CO

InChI

InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3

InChIKey

MXUNKHLAEDCYJL-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 73
References: 6739
Patents: 207.08954 Da
Monoisotopic Mass: 1.2
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]+	208.096816	143.4
[M+Na]+	230.078758	151.8
[M-H]-	206.082264	148.6
[M+NH4]+	225.123363	161.1
[M+K]+	246.052698	150.2
[M+H-H2O]+	190.086800	137.0
[M+HCOO]-	252.087741	163.9
[M+CH3COO]-	266.103391	182.4
[M+Na-2H]-	228.064206	146.9
[M]+	207.08899142	143.5
[M]-	207.09008858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe