CID 122563

1-acetyl-4-piperidone

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC(=O)N1CCC(=O)CC1

InChI

InChI=1S/C7H11NO2/c1-6(9)8-4-2-7(10)3-5-8/h2-5H2,1H3

InChIKey

NNFOVLFUGLWWCL-UHFFFAOYSA-N

Compound name

1-acetylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1542
Patents: 141.07898 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]+	142.086256	128.2
[M+Na]+	164.068198	134.7
[M-H]-	140.071704	130.1
[M+NH4]+	159.112803	148.4
[M+K]+	180.042138	134.3
[M+H-H2O]+	124.076240	122.3
[M+HCOO]-	186.077181	147.7
[M+CH3COO]-	200.092831	172.6
[M+Na-2H]-	162.053646	132.7
[M]+	141.07843142	124.8
[M]-	141.07952858	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe