CID 95488

34646-53-2

Structural Information

Molecular Formula

C₉H₁₀Cl₂O₃

SMILES

C1=CC(=C(C=C1Cl)Cl)OCC(CO)O

InChI

InChI=1S/C9H10Cl2O3/c10-6-1-2-9(8(11)3-6)14-5-7(13)4-12/h1-3,7,12-13H,4-5H2

InChIKey

ZIBOAPBPXIPVLG-UHFFFAOYSA-N

Compound name

3-(2,4-dichlorophenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 236.0007 Da
Monoisotopic Mass: 2.4
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]+	237.00798	143.1
[M+Na]+	258.98992	152.3
[M-H]-	234.99342	143.9
[M+NH4]+	254.03452	161.2
[M+K]+	274.96386	147.2
[M+H-H2O]+	218.99796	139.9
[M+HCOO]-	280.99890	154.9
[M+CH3COO]-	295.01455	184.0
[M+Na-2H]-	256.97537	146.8
[M]+	236.00015	146.8
[M]-	236.00125	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe