CID 118753313

Chembl3527378

Structural Information

Molecular Formula

C₁₁H₁₅NO₅

SMILES

C1=CC(=C(C(=C1)OCCC(=O)O)O)C(CN)O

InChI

InChI=1S/C11H15NO5/c12-6-8(13)7-2-1-3-9(11(7)16)17-5-4-10(14)15/h1-3,8,13,16H,4-6,12H2,(H,14,15)

InChIKey

RQRQDBIDTKEZAW-UHFFFAOYSA-N

Compound name

3-[3-(2-amino-1-hydroxyethyl)-2-hydroxyphenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.09502 Da
Monoisotopic Mass: -2.5
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]+	242.102296	152.5
[M+Na]+	264.084238	158.0
[M-H]-	240.087744	151.6
[M+NH4]+	259.128843	167.2
[M+K]+	280.058178	155.9
[M+H-H2O]+	224.092280	146.3
[M+HCOO]-	286.093221	171.4
[M+CH3COO]-	300.108871	188.2
[M+Na-2H]-	262.069686	153.5
[M]+	241.09447142	151.6
[M]-	241.09556858	151.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.