CID 3043419

55458-85-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

C1=CC(=CC=C1CCN)OCC(=O)O

InChI

InChI=1S/C10H13NO3/c11-6-5-8-1-3-9(4-2-8)14-7-10(12)13/h1-4H,5-7,11H2,(H,12,13)

InChIKey

DGPWASIVWNADCJ-UHFFFAOYSA-N

Compound name

2-[4-(2-aminoethyl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 195.08954 Da
Monoisotopic Mass: -1.5
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]+	196.09682	141.7
[M+Na]+	218.07876	148.2
[M-H]-	194.08226	143.5
[M+NH4]+	213.12336	159.8
[M+K]+	234.05270	146.2
[M+H-H2O]+	178.08680	135.5
[M+HCOO]-	240.08774	164.7
[M+CH3COO]-	254.10339	183.2
[M+Na-2H]-	216.06421	146.1
[M]+	195.08899	141.7
[M]-	195.09009	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe