CID 107370

5112-21-0

Structural Information

Molecular Formula

C₉H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C9H11ClO3/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2

InChIKey

UEDJPYLQEIVDLD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 202.03967 Da
Monoisotopic Mass: 2.0
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]+	203.04695	139.2
[M+Na]+	225.02889	147.1
[M-H]-	201.03239	140.2
[M+NH4]+	220.07349	158.0
[M+K]+	241.00283	143.5
[M+H-H2O]+	185.03693	134.9
[M+HCOO]-	247.03787	156.0
[M+CH3COO]-	261.05352	178.0
[M+Na-2H]-	223.01434	144.2
[M]+	202.03912	141.5
[M]-	202.04022	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe