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	143.3
[M+Na]+	239.04455	151.8
[M-H]-	215.04805	144.6
[M+NH4]+	234.08915	161.9
[M+K]+	255.01849	147.9
[M+H-H2O]+	199.05259	139.1
[M+HCOO]-	261.05353	159.8
[M+CH3COO]-	275.06918	182.2
[M+Na-2H]-	237.03000	147.1
[M]+	216.05478	146.4
[M]-	216.05588	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.