CID 13290677

31419-53-1

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

C1=CC=C(C=C1)CCC(=O)CN

InChI

InChI=1S/C10H13NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8,11H2

InChIKey

WGOUFXUXJZZIIB-UHFFFAOYSA-N

Compound name

1-amino-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 163.09972 Da
Monoisotopic Mass: 0.9
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	135.6
[M+Na]+	186.088938	141.8
[M-H]-	162.092444	138.5
[M+NH4]+	181.133543	155.6
[M+K]+	202.062878	139.6
[M+H-H2O]+	146.096980	129.5
[M+HCOO]-	208.097921	159.7
[M+CH3COO]-	222.113571	180.5
[M+Na-2H]-	184.074386	141.3
[M]+	163.09917142	134.2
[M]-	163.10026858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe