CID 15918

Isoquinoline, 1,2,3,4-tetrahydro-2-(4-(p-chlorophenyl)butyl)-6,7-dimethoxy-1-methyl-, oxalate

Structural Information

Molecular Formula

C₂₂H₂₈ClNO₂

SMILES

CC1C2=CC(=C(C=C2CCN1CCCCC3=CC=C(C=C3)Cl)OC)OC

InChI

InChI=1S/C22H28ClNO2/c1-16-20-15-22(26-3)21(25-2)14-18(20)11-13-24(16)12-5-4-6-17-7-9-19(23)10-8-17/h7-10,14-16H,4-6,11-13H2,1-3H3

InChIKey

FASUWYGZYKUMFO-UHFFFAOYSA-N

Compound name

2-[4-(4-chlorophenyl)butyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.18085 Da
Monoisotopic Mass: 5.4
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]+	374.188126	192.1
[M+Na]+	396.170068	199.7
[M-H]-	372.173574	197.4
[M+NH4]+	391.214673	205.3
[M+K]+	412.144008	193.1
[M+H-H2O]+	356.178110	182.9
[M+HCOO]-	418.179051	204.9
[M+CH3COO]-	432.194701	220.2
[M+Na-2H]-	394.155516	192.7
[M]+	373.18030142	197.1
[M]-	373.18139858	197.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.