CID 3070951

N,n-dimethyl-2-(3,4-dihydroxyphenyl)-1-(4-tolyl)ethylamine hydrobromide

Structural Information

Molecular Formula

C₁₇H₂₁NO₂

SMILES

CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)O)O)N(C)C

InChI

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

InChIKey

KQZWXESQEXPKHU-UHFFFAOYSA-N

Compound name

4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.15723 Da
Monoisotopic Mass: 3.4
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	164.4
[M+Na]+	294.146448	170.5
[M-H]-	270.149954	170.1
[M+NH4]+	289.191053	179.9
[M+K]+	310.120388	167.3
[M+H-H2O]+	254.154490	156.9
[M+HCOO]-	316.155431	185.7
[M+CH3COO]-	330.171081	202.8
[M+Na-2H]-	292.131896	166.2
[M]+	271.15668142	164.8
[M]-	271.15777858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe