CID 3009244

D1c cuspareine

Structural Information

Molecular Formula

C₂₀H₂₅NO₂

SMILES

CN1C(CCC2=CC=CC=C21)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H25NO2/c1-21-17(12-10-16-6-4-5-7-18(16)21)11-8-15-9-13-19(22-2)20(14-15)23-3/h4-7,9,13-14,17H,8,10-12H2,1-3H3

InChIKey

MBIROIXKTFTFJX-UHFFFAOYSA-N

Compound name

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 35
Patents: 311.18854 Da
Monoisotopic Mass: 4.8
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]+	312.19582	176.5
[M+Na]+	334.17776	183.3
[M-H]-	310.18126	182.1
[M+NH4]+	329.22236	191.0
[M+K]+	350.15170	178.7
[M+H-H2O]+	294.18580	167.0
[M+HCOO]-	356.18674	194.6
[M+CH3COO]-	370.20239	209.6
[M+Na-2H]-	332.16321	179.4
[M]+	311.18799	178.2
[M]-	311.18909	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe