CID 113936

3-(2-chlorophenoxy)-2-methylpropane-1,2-diol

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃

SMILES

CC(CO)(COC1=CC=CC=C1Cl)O

InChI

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

InChIKey

NUUIWQTXXMNXON-UHFFFAOYSA-N

Compound name

3-(2-chlorophenoxy)-2-methylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.05533 Da
Monoisotopic Mass: 1.4
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]+	217.062606	144.3
[M+Na]+	239.044548	152.4
[M-H]-	215.048054	145.4
[M+NH4]+	234.089153	162.7
[M+K]+	255.018488	148.5
[M+H-H2O]+	199.052590	140.2
[M+HCOO]-	261.053531	160.1
[M+CH3COO]-	275.069181	180.5
[M+Na-2H]-	237.029996	150.6
[M]+	216.05478142	147.0
[M]-	216.05587858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.