CID 3048688

N-phenethyl-n-propyl-3,4-dihydroxyphenethylamine hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₅NO₂

SMILES

CCCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C19H25NO2/c1-2-12-20(13-10-16-6-4-3-5-7-16)14-11-17-8-9-18(21)19(22)15-17/h3-9,15,21-22H,2,10-14H2,1H3

InChIKey

MRIDNSCAXRTEDV-UHFFFAOYSA-N

Compound name

4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 299.18854 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]+	300.195816	173.6
[M+Na]+	322.177758	178.1
[M-H]-	298.181264	178.3
[M+NH4]+	317.222363	187.6
[M+K]+	338.151698	173.8
[M+H-H2O]+	282.185800	165.2
[M+HCOO]-	344.186741	195.2
[M+CH3COO]-	358.202391	206.6
[M+Na-2H]-	320.163206	176.2
[M]+	299.18799142	174.8
[M]-	299.18908858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe