CID 736304

101366-61-4

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

C1=CC(=CC=C1CO)OCCC(=O)O

InChI

InChI=1S/C10H12O4/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4,11H,5-7H2,(H,12,13)

InChIKey

WPWKJUVXEMKOHS-UHFFFAOYSA-N

Compound name

3-[4-(hydroxymethyl)phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 196.07356 Da
Monoisotopic Mass: 0.5
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]+	197.08084	140.6
[M+Na]+	219.06278	147.4
[M-H]-	195.06628	141.5
[M+NH4]+	214.10738	158.5
[M+K]+	235.03672	145.5
[M+H-H2O]+	179.07082	134.9
[M+HCOO]-	241.07176	161.9
[M+CH3COO]-	255.08741	178.4
[M+Na-2H]-	217.04823	145.3
[M]+	196.07301	141.9
[M]-	196.07411	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe