CID 9692

Kynuramine

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

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

InChI

InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2

InChIKey

QLPVTIQQFGWSQQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 195
References: 1054
Patents: 164.09496 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]+	165.10224	135.2
[M+Na]+	187.08418	145.6
[M+NH4]+	182.12878	143.1
[M+K]+	203.05812	140.2
[M-H]-	163.08768	137.8
[M+Na-2H]-	185.06963	141.2
[M]+	164.09441	137.1
[M]-	164.09551	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe