CID 27921

16552-80-0

Structural Information

Molecular Formula

C₁₉H₂₃NO₂

SMILES

CN1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3)OC)OC

InChI

InChI=1S/C19H23NO2/c1-20-10-9-15-12-18(21-2)19(22-3)13-16(15)17(20)11-14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3

InChIKey

LIPDMMKDIGOMCI-UHFFFAOYSA-N

Compound name

1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 297.17288 Da
Monoisotopic Mass: 3.7
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]+	298.180156	171.9
[M+Na]+	320.162098	179.1
[M-H]-	296.165604	177.7
[M+NH4]+	315.206703	187.0
[M+K]+	336.136038	174.8
[M+H-H2O]+	280.170140	162.6
[M+HCOO]-	342.171081	190.4
[M+CH3COO]-	356.186731	206.6
[M+Na-2H]-	318.147546	175.4
[M]+	297.17233142	173.3
[M]-	297.17342858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe