CID 2729061

5-(4-chloro-phenoxy)-pentanoic acid

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

C1=CC(=CC=C1OCCCCC(=O)O)Cl

InChI

InChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)

InChIKey

DCZDRIPLJUPMKH-UHFFFAOYSA-N

Compound name

5-(4-chlorophenoxy)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.05533 Da
Monoisotopic Mass: 2.7
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]+	229.062606	147.0
[M+Na]+	251.044548	154.8
[M-H]-	227.048054	149.1
[M+NH4]+	246.089153	165.3
[M+K]+	267.018488	150.9
[M+H-H2O]+	211.052590	142.0
[M+HCOO]-	273.053531	164.8
[M+CH3COO]-	287.069181	185.7
[M+Na-2H]-	249.029996	151.3
[M]+	228.05478142	151.1
[M]-	228.05587858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe