CID 4660281

136849-75-7

Structural Information

Molecular Formula

C₁₂H₁₆O₅

SMILES

COC1=C(C=CC(=C1)OCCCC(=O)O)CO

InChI

InChI=1S/C12H16O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)

InChIKey

HXOYWJCDYVODON-UHFFFAOYSA-N

Compound name

4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1529
Patents: 240.09978 Da
Monoisotopic Mass: 0.8
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]+	241.10706	152.8
[M+Na]+	263.08900	163.1
[M+NH4]+	258.13360	158.5
[M+K]+	279.06294	158.8
[M-H]-	239.09250	152.1
[M+Na-2H]-	261.07445	156.4
[M]+	240.09923	153.7
[M]-	240.10033	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe