CID 113940

3-(4-chloro-m-tolyloxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃

SMILES

CC1=C(C=CC(=C1)OCC(CO)O)Cl

InChI

InChI=1S/C10H13ClO3/c1-7-4-9(2-3-10(7)11)14-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3

InChIKey

NZGGNOPKFAEZDI-UHFFFAOYSA-N

Compound name

3-(4-chloro-3-methylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.05533 Da
Monoisotopic Mass: 1.6
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]+	217.06261	143.5
[M+Na]+	239.04455	156.0
[M+NH4]+	234.08915	151.3
[M+K]+	255.01849	150.3
[M-H]-	215.04805	144.3
[M+Na-2H]-	237.03000	148.8
[M]+	216.05478	145.7
[M]-	216.05588	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.