CID 5745124

55458-78-1

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)CCN

InChI

InChI=1S/C12H17NO3/c1-12(2,11(14)15)16-10-5-3-9(4-6-10)7-8-13/h3-6H,7-8,13H2,1-2H3,(H,14,15)

InChIKey

RYEJORVMPOOLGZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 223.12085 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]+	224.128126	150.8
[M+Na]+	246.110068	156.8
[M-H]-	222.113574	152.5
[M+NH4]+	241.154673	167.9
[M+K]+	262.084008	154.9
[M+H-H2O]+	206.118110	144.9
[M+HCOO]-	268.119051	171.5
[M+CH3COO]-	282.134701	189.7
[M+Na-2H]-	244.095516	155.0
[M]+	223.12030142	151.0
[M]-	223.12139858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe