CID 3052546

68968-15-0

Structural Information

Molecular Formula

C₁₆H₁₈ClNO₂

SMILES

COC1=C(C=C(C=C1)C(CC2=CC(=CC=C2)Cl)N)OC

InChI

InChI=1S/C16H18ClNO2/c1-19-15-7-6-12(10-16(15)20-2)14(18)9-11-4-3-5-13(17)8-11/h3-8,10,14H,9,18H2,1-2H3

InChIKey

KCFXXZIEIOBTQT-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.1026 Da
Monoisotopic Mass: 3.3
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]+	292.109876	166.6
[M+Na]+	314.091818	174.7
[M-H]-	290.095324	173.0
[M+NH4]+	309.136423	182.8
[M+K]+	330.065758	169.8
[M+H-H2O]+	274.099860	159.7
[M+HCOO]-	336.100801	185.6
[M+CH3COO]-	350.116451	204.3
[M+Na-2H]-	312.077266	169.1
[M]+	291.10205142	170.4
[M]-	291.10314858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.