CID 126234

2,4,5-trihydroxyamphetamine

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CC(CC1=CC(=C(C=C1O)O)O)N

InChI

InChI=1S/C9H13NO3/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,11-13H,2,10H2,1H3

InChIKey

FWNNQQDQXAMXMK-UHFFFAOYSA-N

Compound name

5-(2-aminopropyl)benzene-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 25
Patents: 183.08954 Da
Monoisotopic Mass: 0.6
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	139.1
[M+Na]+	206.078758	146.8
[M-H]-	182.082264	139.0
[M+NH4]+	201.123363	157.0
[M+K]+	222.052698	143.9
[M+H-H2O]+	166.086800	134.0
[M+HCOO]-	228.087741	159.1
[M+CH3COO]-	242.103391	178.8
[M+Na-2H]-	204.064206	141.5
[M]+	183.08899142	136.5
[M]-	183.09008858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe