CID 200274

1472-54-4

Structural Information

Molecular Formula

C₁₇H₂₁NO₂

SMILES

COC1=C(C=C(C=C1)CCNCC2=CC=CC=C2)OC

InChI

InChI=1S/C17H21NO2/c1-19-16-9-8-14(12-17(16)20-2)10-11-18-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3

InChIKey

YKCAEQUWYQHAPP-UHFFFAOYSA-N

Compound name

N-benzyl-2-(3,4-dimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 271.15723 Da
Monoisotopic Mass: 2.8
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]+	272.164506	163.8
[M+Na]+	294.146448	170.0
[M-H]-	270.149954	170.2
[M+NH4]+	289.191053	179.8
[M+K]+	310.120388	166.4
[M+H-H2O]+	254.154490	155.5
[M+HCOO]-	316.155431	188.6
[M+CH3COO]-	330.171081	202.2
[M+Na-2H]-	292.131896	169.2
[M]+	271.15668142	166.8
[M]-	271.15777858	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe