CID 961394

134430-93-6

Structural Information

Molecular Formula

C₁₇H₂₁NO₂

SMILES

C[C@H](C1=CC=CC=C1)NCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C17H21NO2/c1-13(15-7-5-4-6-8-15)18-12-14-9-10-16(19-2)17(11-14)20-3/h4-11,13,18H,12H2,1-3H3/t13-/m1/s1

InChIKey

UPMJXBLRDCBHGF-CYBMUJFWSA-N

Compound name

(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
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	164.3
[M+Na]+	294.146448	170.2
[M-H]-	270.149954	170.8
[M+NH4]+	289.191053	180.3
[M+K]+	310.120388	167.2
[M+H-H2O]+	254.154490	156.1
[M+HCOO]-	316.155431	188.1
[M+CH3COO]-	330.171081	203.1
[M+Na-2H]-	292.131896	168.4
[M]+	271.15668142	166.7
[M]-	271.15777858	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe