CID 543708

61203-82-5

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: 201
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	135.4
[M+Na]+	177.12499	140.5
[M-H]-	153.12849	138.1
[M+NH4]+	172.16959	156.5
[M+K]+	193.09893	139.1
[M+H-H2O]+	137.13303	130.0
[M+HCOO]-	199.13397	155.7
[M+CH3COO]-	213.14962	177.8
[M+Na-2H]-	175.11044	139.5
[M]+	154.13522	132.5
[M]-	154.13632	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe