CID 543708

4-n-butylcyclohexanone

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCCCC1CCC(=O)CC1

InChI

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

InChIKey

CKUNTDNDGXPOPB-UHFFFAOYSA-N

Compound name

4-butylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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]+	155.14305	136.0
[M+Na]+	177.12499	147.0
[M+NH4]+	172.16959	145.1
[M+K]+	193.09893	139.8
[M-H]-	153.12849	138.2
[M+Na-2H]-	175.11044	141.0
[M]+	154.13522	138.0
[M]-	154.13632	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe