CID 161959

1-pentanone, 1-(4-aminophenyl)-

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

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

InChI

InChI=1S/C11H15NO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3

InChIKey

ODSCUBSJIFLFPF-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 38
Patents: 177.11537 Da
Monoisotopic Mass: 2.3
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]+	178.122646	139.9
[M+Na]+	200.104588	146.5
[M-H]-	176.108094	142.9
[M+NH4]+	195.149193	159.6
[M+K]+	216.078528	144.1
[M+H-H2O]+	160.112630	133.8
[M+HCOO]-	222.113571	163.6
[M+CH3COO]-	236.129221	184.6
[M+Na-2H]-	198.090036	144.3
[M]+	177.11482142	139.2
[M]-	177.11591858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe