CID 74344

1-(pyridin-4-yl)pentan-1-one

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CCCCC(=O)C1=CC=NC=C1

InChI

InChI=1S/C10H13NO/c1-2-3-4-10(12)9-5-7-11-8-6-9/h5-8H,2-4H2,1H3

InChIKey

AZZKIOQLDYOUSM-UHFFFAOYSA-N

Compound name

1-pyridin-4-ylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 163.09972 Da
Monoisotopic Mass: 1.7
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]+	164.10700	135.1
[M+Na]+	186.08894	142.1
[M-H]-	162.09244	137.1
[M+NH4]+	181.13354	154.4
[M+K]+	202.06288	140.3
[M+H-H2O]+	146.09698	128.4
[M+HCOO]-	208.09792	157.5
[M+CH3COO]-	222.11357	179.0
[M+Na-2H]-	184.07439	141.7
[M]+	163.09917	136.0
[M]-	163.10027	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe