CID 7697

Chlorphenesin

Structural Information

Molecular Formula

C₉H₁₁ClO₃

SMILES

C1=CC(=CC=C1OCC(CO)O)Cl

InChI

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

InChIKey

MXOAEAUPQDYUQM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 135
References: 37218
Patents: 202.03967 Da
Monoisotopic Mass: 1.2
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]+	203.046946	139.2
[M+Na]+	225.028888	147.1
[M-H]-	201.032394	140.2
[M+NH4]+	220.073493	158.0
[M+K]+	241.002828	143.5
[M+H-H2O]+	185.036930	134.9
[M+HCOO]-	247.037871	156.0
[M+CH3COO]-	261.053521	178.0
[M+Na-2H]-	223.014336	144.2
[M]+	202.03912142	141.5
[M]-	202.04021858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe