CID 113941

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

Structural Information

Molecular Formula

C₁₁H₁₅ClO₃

SMILES

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

InChI

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

InChIKey

QYSUVIBYLINMGG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.07097 Da
Monoisotopic Mass: 1.8
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	148.4
[M+Na]+	253.060188	157.1
[M-H]-	229.063694	149.7
[M+NH4]+	248.104793	166.5
[M+K]+	269.034128	153.0
[M+H-H2O]+	213.068230	144.4
[M+HCOO]-	275.069171	163.9
[M+CH3COO]-	289.084821	184.7
[M+Na-2H]-	251.045636	153.6
[M]+	230.07042142	151.9
[M]-	230.07151858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.