CID 246774

1-(piperidin-1-yl)butane-1,3-dione

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

CC(=O)CC(=O)N1CCCCC1

InChI

InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3

InChIKey

OVIHQCKYIOKFFX-UHFFFAOYSA-N

Compound name

1-piperidin-1-ylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 169.11028 Da
Monoisotopic Mass: 0.4
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]+	170.11756	138.9
[M+Na]+	192.09950	148.4
[M+NH4]+	187.14410	146.2
[M+K]+	208.07344	143.5
[M-H]-	168.10300	139.0
[M+Na-2H]-	190.08495	142.6
[M]+	169.10973	139.9
[M]-	169.11083	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe