CID 53425495

3-amino-1-phenylbutan-1-one hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC(CC(=O)C1=CC=CC=C1)N

InChI

InChI=1S/C10H13NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6,8H,7,11H2,1H3

InChIKey

GSIGIINQHDSADO-UHFFFAOYSA-N

Compound name

3-amino-1-phenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 163.09972 Da
Monoisotopic Mass: 1.0
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]+	164.106996	136.1
[M+Na]+	186.088938	142.0
[M-H]-	162.092444	139.1
[M+NH4]+	181.133543	156.0
[M+K]+	202.062878	140.3
[M+H-H2O]+	146.096980	130.1
[M+HCOO]-	208.097921	159.2
[M+CH3COO]-	222.113571	181.3
[M+Na-2H]-	184.074386	140.5
[M]+	163.09917142	134.1
[M]-	163.10026858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe