CID 3070957

1-(2-(3,4-dihydroxyphenyl)-1-(4-tolyl)ethyl)-4-methylpiperazine dihydrobromide hydrate

Structural Information

Molecular Formula

C₂₀H₂₆N₂O₂

SMILES

CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)O)O)N3CCN(CC3)C

InChI

InChI=1S/C20H26N2O2/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16/h3-8,14,18,23-24H,9-13H2,1-2H3

InChIKey

VKFHISXPCGHDLQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 326.19943 Da
Monoisotopic Mass: 3.2
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]+	327.206706	181.4
[M+Na]+	349.188648	185.9
[M-H]-	325.192154	185.0
[M+NH4]+	344.233253	191.0
[M+K]+	365.162588	180.2
[M+H-H2O]+	309.196690	171.3
[M+HCOO]-	371.197631	194.3
[M+CH3COO]-	385.213281	207.0
[M+Na-2H]-	347.174096	180.8
[M]+	326.19888142	176.7
[M]-	326.19997858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe