CID 566193

3-butylcyclohexanone

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCCCC1CCCC(=O)C1

InChI

InChI=1S/C10H18O/c1-2-3-5-9-6-4-7-10(11)8-9/h9H,2-8H2,1H3

InChIKey

ORIINXCHZXECLA-UHFFFAOYSA-N

Compound name

3-butylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 154.13577 Da
Monoisotopic Mass: 3.0
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]+	155.143046	135.4
[M+Na]+	177.124988	140.5
[M-H]-	153.128494	138.1
[M+NH4]+	172.169593	156.5
[M+K]+	193.098928	139.1
[M+H-H2O]+	137.133030	130.0
[M+HCOO]-	199.133971	155.7
[M+CH3COO]-	213.149621	177.8
[M+Na-2H]-	175.110436	139.5
[M]+	154.13522142	132.5
[M]-	154.13631858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe