CID 45535

Isoquinoline, 1,2,3,4-tetrahydro-2-(3-(p-chlorophenyl)propyl)-6,7-dimethoxy-, fumarate

Structural Information

Molecular Formula

C₂₀H₂₄ClNO₂

SMILES

COC1=C(C=C2CN(CCC2=C1)CCCC3=CC=C(C=C3)Cl)OC

InChI

InChI=1S/C20H24ClNO2/c1-23-19-12-16-9-11-22(14-17(16)13-20(19)24-2)10-3-4-15-5-7-18(21)8-6-15/h5-8,12-13H,3-4,9-11,14H2,1-2H3

InChIKey

DMECLAZYQSKUEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.14957 Da
Monoisotopic Mass: 4.7
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]+	346.156846	182.8
[M+Na]+	368.138788	190.4
[M-H]-	344.142294	188.1
[M+NH4]+	363.183393	196.8
[M+K]+	384.112728	184.2
[M+H-H2O]+	328.146830	173.8
[M+HCOO]-	390.147771	196.3
[M+CH3COO]-	404.163421	213.1
[M+Na-2H]-	366.124236	185.2
[M]+	345.14902142	186.7
[M]-	345.15011858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.