CID 98050

7149-83-9

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃

SMILES

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

InChI

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

InChIKey

MEVXADNQQUNQKB-UHFFFAOYSA-N

Compound name

3-(2-chloro-6-methylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
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	143.5
[M+Na]+	239.04455	156.0
[M+NH4]+	234.08915	151.3
[M+K]+	255.01849	150.3
[M-H]-	215.04805	144.3
[M+Na-2H]-	237.03000	148.8
[M]+	216.05478	145.7
[M]-	216.05588	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe