CID 54382520

3,4-dioh-5-meo-phenethylamine

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

COC1=CC(=CC(=C1O)O)CCN

InChI

InChI=1S/C9H13NO3/c1-13-8-5-6(2-3-10)4-7(11)9(8)12/h4-5,11-12H,2-3,10H2,1H3

InChIKey

VAXRELHTGBYXIA-UHFFFAOYSA-N

Compound name

5-(2-aminoethyl)-3-methoxybenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 183.08954 Da
Monoisotopic Mass: 0.5
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]+	184.096816	138.0
[M+Na]+	206.078758	146.3
[M-H]-	182.082264	139.2
[M+NH4]+	201.123363	156.6
[M+K]+	222.052698	143.8
[M+H-H2O]+	166.086800	132.6
[M+HCOO]-	228.087741	160.5
[M+CH3COO]-	242.103391	180.2
[M+Na-2H]-	204.064206	142.3
[M]+	183.08899142	137.8
[M]-	183.09008858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe