CID 38719

Sodium 4-hydroxy-3-phenylbutanoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)

InChIKey

SNIJITOETJVRFY-UHFFFAOYSA-N

Compound name

4-hydroxy-3-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 180.07864 Da
Monoisotopic Mass: 1.0
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]+	181.08592	138.8
[M+Na]+	203.06786	149.5
[M+NH4]+	198.11246	145.9
[M+K]+	219.04180	144.8
[M-H]-	179.07136	139.0
[M+Na-2H]-	201.05331	143.9
[M]+	180.07809	140.1
[M]-	180.07919	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe