CID 32028

23609-99-6

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

CC1=C(C=CC(=C1)OCCCC(=O)O)Cl

InChI

InChI=1S/C11H13ClO3/c1-8-7-9(4-5-10(8)12)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

InChIKey

PHYYXFKRVUCUBW-UHFFFAOYSA-N

Compound name

4-(4-chloro-3-methylphenoxy)butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 228.05533 Da
Monoisotopic Mass: 3.6
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]+	229.06261	146.7
[M+Na]+	251.04455	159.6
[M+NH4]+	246.08915	154.5
[M+K]+	267.01849	153.3
[M-H]-	227.04805	147.7
[M+Na-2H]-	249.03000	152.3
[M]+	228.05478	149.0
[M]-	228.05588	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe