CID 46693

6-isoquinolinol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-7-methoxy-2-methyl-, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₂ClNO₂

SMILES

CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O

InChI

InChI=1S/C19H22ClNO2/c1-21-10-9-14-11-18(22)19(23-2)12-16(14)17(21)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,11-12,17,22H,5,8-10H2,1-2H3

InChIKey

QQQSHNCYWFOMLT-UHFFFAOYSA-N

Compound name

1-[2-(4-chlorophenyl)ethyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 331.1339 Da
Monoisotopic Mass: 4.4
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]+	332.141176	178.3
[M+Na]+	354.123118	186.9
[M-H]-	330.126624	182.9
[M+NH4]+	349.167723	192.6
[M+K]+	370.097058	180.2
[M+H-H2O]+	314.131160	170.3
[M+HCOO]-	376.132101	190.8
[M+CH3COO]-	390.147751	209.0
[M+Na-2H]-	352.108566	180.3
[M]+	331.13335142	180.6
[M]-	331.13444858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.