CID 28896325

1-(pyridin-3-yl)pentane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

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

InChI

InChI=1S/C10H11NO2/c1-2-9(12)6-10(13)8-4-3-5-11-7-8/h3-5,7H,2,6H2,1H3

InChIKey

LKKOIDNJVDVBEB-UHFFFAOYSA-N

Compound name

1-pyridin-3-ylpentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 177.07898 Da
Monoisotopic Mass: 0.8
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]+	178.086256	137.0
[M+Na]+	200.068198	144.0
[M-H]-	176.071704	139.1
[M+NH4]+	195.112803	155.5
[M+K]+	216.042138	142.5
[M+H-H2O]+	160.076240	130.3
[M+HCOO]-	222.077181	158.8
[M+CH3COO]-	236.092831	180.9
[M+Na-2H]-	198.053646	142.4
[M]+	177.07843142	138.0
[M]-	177.07952858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe