CID 113934

63834-67-3

Structural Information

Molecular Formula

C₁₁H₁₅ClO₃

SMILES

CC1=CC(=CC(=C1Cl)C)OCC(CO)O

InChI

InChI=1S/C11H15ClO3/c1-7-3-10(4-8(2)11(7)12)15-6-9(14)5-13/h3-4,9,13-14H,5-6H2,1-2H3

InChIKey

HVILUKPDZDFAAL-UHFFFAOYSA-N

Compound name

3-(4-chloro-3,5-dimethylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 230.07097 Da
Monoisotopic Mass: 1.9
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]+	231.078246	147.4
[M+Na]+	253.060188	156.3
[M-H]-	229.063694	148.9
[M+NH4]+	248.104793	165.7
[M+K]+	269.034128	152.3
[M+H-H2O]+	213.068230	143.3
[M+HCOO]-	275.069171	163.5
[M+CH3COO]-	289.084821	186.4
[M+Na-2H]-	251.045636	149.9
[M]+	230.07042142	151.2
[M]-	230.07151858	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.