CID 4346658

2-amino-3-(isoquinolin-1-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)C=CN=C2CC(C(=O)O)N

InChI

InChI=1S/C12H12N2O2/c13-10(12(15)16)7-11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10H,7,13H2,(H,15,16)

InChIKey

ZWDBPBVURCBGEZ-UHFFFAOYSA-N

Compound name

2-amino-3-isoquinolin-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.08987 Da
Monoisotopic Mass: -1.2
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]+	217.097146	146.6
[M+Na]+	239.079088	153.4
[M-H]-	215.082594	147.9
[M+NH4]+	234.123693	163.3
[M+K]+	255.053028	150.0
[M+H-H2O]+	199.087130	139.5
[M+HCOO]-	261.088071	166.2
[M+CH3COO]-	275.103721	188.3
[M+Na-2H]-	237.064536	152.3
[M]+	216.08932142	144.6
[M]-	216.09041858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.