CID 114454

2-hexylcyclopentanone

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CCCCCCC1CCCC1=O

InChI

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

InChIKey

JTHVYOIHZNYRCC-UHFFFAOYSA-N

Compound name

2-hexylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 1068
Patents: 168.15141 Da
Monoisotopic Mass: 3.5
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	141.3
[M+Na]+	191.140628	146.9
[M-H]-	167.144134	144.0
[M+NH4]+	186.185233	163.6
[M+K]+	207.114568	145.0
[M+H-H2O]+	151.148670	135.9
[M+HCOO]-	213.149611	163.3
[M+CH3COO]-	227.165261	180.6
[M+Na-2H]-	189.126076	143.4
[M]+	168.15086142	140.8
[M]-	168.15195858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe