CID 70805

N-cyclohexylacetoacetamide

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

CC(=O)CC(=O)NC1CCCCC1

InChI

InChI=1S/C10H17NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,11,13)

InChIKey

FLCPERRDPXWFDK-UHFFFAOYSA-N

Compound name

N-cyclohexyl-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 183.12593 Da
Monoisotopic Mass: 1.8
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]+	184.13321	142.6
[M+Na]+	206.11515	145.7
[M-H]-	182.11865	145.0
[M+NH4]+	201.15975	161.6
[M+K]+	222.08909	144.9
[M+H-H2O]+	166.12319	136.5
[M+HCOO]-	228.12413	162.3
[M+CH3COO]-	242.13978	183.6
[M+Na-2H]-	204.10060	145.0
[M]+	183.12538	137.9
[M]-	183.12648	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe