CID 35916

31756-22-6

Structural Information

Molecular Formula

C₁₈H₂₀ClNO₂

SMILES

COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)Cl)OC

InChI

InChI=1S/C18H20ClNO2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3

InChIKey

AEKAEVSJEHKTTE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 317.11826 Da
Monoisotopic Mass: 3.9
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]+	318.125536	173.6
[M+Na]+	340.107478	182.0
[M-H]-	316.110984	179.3
[M+NH4]+	335.152083	188.8
[M+K]+	356.081418	176.3
[M+H-H2O]+	300.115520	165.0
[M+HCOO]-	362.116461	187.8
[M+CH3COO]-	376.132111	184.5
[M+Na-2H]-	338.092926	177.1
[M]+	317.11771142	176.9
[M]-	317.11880858	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe