CID 566097

4-pentylcyclohexanone

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CCCCCC1CCC(=O)CC1

InChI

InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3

InChIKey

UKLNPJDLSPMJMQ-UHFFFAOYSA-N

Compound name

4-pentylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 555
Patents: 168.15141 Da
Monoisotopic Mass: 3.4
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]+	169.158686	140.0
[M+Na]+	191.140628	144.7
[M-H]-	167.144134	142.5
[M+NH4]+	186.185233	160.6
[M+K]+	207.114568	143.0
[M+H-H2O]+	151.148670	134.4
[M+HCOO]-	213.149611	160.0
[M+CH3COO]-	227.165261	180.8
[M+Na-2H]-	189.126076	143.5
[M]+	168.15086142	137.5
[M]-	168.15195858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe