CID 558712

Cyclopentanone, 2-(1-methylheptyl)-

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

CCCCCCC(C)C1CCCC1=O

InChI

InChI=1S/C13H24O/c1-3-4-5-6-8-11(2)12-9-7-10-13(12)14/h11-12H,3-10H2,1-2H3

InChIKey

VFGXVQOCGXKXDW-UHFFFAOYSA-N

Compound name

2-octan-2-ylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.18271 Da
Monoisotopic Mass: 4.5
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]+	197.189986	151.1
[M+Na]+	219.171928	155.6
[M-H]-	195.175434	153.5
[M+NH4]+	214.216533	172.3
[M+K]+	235.145868	153.7
[M+H-H2O]+	179.179970	145.5
[M+HCOO]-	241.180911	171.5
[M+CH3COO]-	255.196561	187.4
[M+Na-2H]-	217.157376	150.9
[M]+	196.18216142	150.7
[M]-	196.18325858	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.