CID 440736

3-hydroxykynurenamine

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1=CC(=C(C(=C1)O)N)C(=O)CCN

InChI

InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2

InChIKey

ODOPEICAGBYCFH-UHFFFAOYSA-N

Compound name

3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 180.08987 Da
Monoisotopic Mass: 0.1
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]+	181.09715	138.4
[M+Na]+	203.07909	145.5
[M-H]-	179.08259	140.2
[M+NH4]+	198.12369	156.8
[M+K]+	219.05303	142.8
[M+H-H2O]+	163.08713	132.4
[M+HCOO]-	225.08807	161.8
[M+CH3COO]-	239.10372	183.9
[M+Na-2H]-	201.06454	141.8
[M]+	180.08932	135.1
[M]-	180.09042	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe