CID 16538

Metofoline

Structural Information

Molecular Formula

C₂₀H₂₄ClNO₂

SMILES

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

InChI

InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3

InChIKey

YBCPYHQFUMNOJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1734
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]+	346.15685	182.9
[M+Na]+	368.13879	191.4
[M-H]-	344.14229	188.6
[M+NH4]+	363.18339	197.3
[M+K]+	384.11273	185.3
[M+H-H2O]+	328.14683	174.2
[M+HCOO]-	390.14777	196.4
[M+CH3COO]-	404.16342	214.3
[M+Na-2H]-	366.12424	184.6
[M]+	345.14902	187.3
[M]-	345.15012	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe