CID 2764540

100393-41-7

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

C1=CC=C2C(=C1)C=CC=C2C(CC(=O)O)N

InChI

InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)

InChIKey

BIOQBKBTOAMMDG-UHFFFAOYSA-N

Compound name

3-amino-3-naphthalen-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 215.09464 Da
Monoisotopic Mass: -0.7
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]+	216.10192	146.8
[M+Na]+	238.08386	153.1
[M-H]-	214.08736	149.4
[M+NH4]+	233.12846	164.9
[M+K]+	254.05780	149.7
[M+H-H2O]+	198.09190	140.5
[M+HCOO]-	260.09284	167.4
[M+CH3COO]-	274.10849	188.7
[M+Na-2H]-	236.06931	151.8
[M]+	215.09409	144.6
[M]-	215.09519	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe