CID 246288

2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-ol

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

C1CN(CC2=CC=CC=C21)CCO

InChI

InChI=1S/C11H15NO/c13-8-7-12-6-5-10-3-1-2-4-11(10)9-12/h1-4,13H,5-9H2

InChIKey

WLRXAYDWKJAYPS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 177.11537 Da
Monoisotopic Mass: 1.1
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]+	178.122646	138.3
[M+Na]+	200.104588	144.8
[M-H]-	176.108094	139.5
[M+NH4]+	195.149193	157.5
[M+K]+	216.078528	141.5
[M+H-H2O]+	160.112630	131.7
[M+HCOO]-	222.113571	156.7
[M+CH3COO]-	236.129221	178.6
[M+Na-2H]-	198.090036	145.6
[M]+	177.11482142	135.3
[M]-	177.11591858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe