CID 21658552

846576-15-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C1CN(CC2=CC=CC=C21)CCC(=O)O

InChI

InChI=1S/C12H15NO2/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2,(H,14,15)

InChIKey

ITBODVOTGPHBBW-UHFFFAOYSA-N

Compound name

3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 205.11028 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]+	206.11756	145.6
[M+Na]+	228.09950	157.6
[M+NH4]+	223.14410	153.9
[M+K]+	244.07344	151.1
[M-H]-	204.10300	147.0
[M+Na-2H]-	226.08495	150.7
[M]+	205.10973	147.6
[M]-	205.11083	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe