CID 506066

4-(2-aminoethyl)benzoic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC(=CC=C1CCN)C(=O)O

InChI

InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChIKey

MRBFWTDIRYEDBQ-UHFFFAOYSA-N

Compound name

4-(2-aminoethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 907
Patents: 165.07898 Da
Monoisotopic Mass: -0.9
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]+	166.08626	134.5
[M+Na]+	188.06820	145.5
[M+NH4]+	183.11280	142.2
[M+K]+	204.04214	140.3
[M-H]-	164.07170	136.1
[M+Na-2H]-	186.05365	140.3
[M]+	165.07843	136.3
[M]-	165.07953	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe