CID 25312351

1616077-53-2

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

C1CN(CC2=CC=CC=C21)C[C@@H](CN)O

InChI

InChI=1S/C12H18N2O/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h1-4,12,15H,5-9,13H2/t12-/m1/s1

InChIKey

BYWDGTKESWRSML-GFCCVEGCSA-N

Compound name

(2R)-1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 206.1419 Da
Monoisotopic Mass: 0.2
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]+	207.149176	147.1
[M+Na]+	229.131118	151.9
[M-H]-	205.134624	147.5
[M+NH4]+	224.175723	164.3
[M+K]+	245.105058	148.5
[M+H-H2O]+	189.139160	140.0
[M+HCOO]-	251.140101	164.4
[M+CH3COO]-	265.155751	186.8
[M+Na-2H]-	227.116566	152.0
[M]+	206.14135142	142.1
[M]-	206.14244858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe