CID 79114

Cyclotridecanone

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

C1CCCCCCC(=O)CCCCC1

InChI

InChI=1S/C13H24O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1-12H2

InChIKey

VHUGWUBIUBBUAF-UHFFFAOYSA-N

Compound name

cyclotridecanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 347
Patents: 196.18271 Da
Monoisotopic Mass: 4.7
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	146.7
[M+Na]+	219.171928	148.1
[M-H]-	195.175434	146.6
[M+NH4]+	214.216533	162.5
[M+K]+	235.145868	147.4
[M+H-H2O]+	179.179970	143.7
[M+HCOO]-	241.180911	162.8
[M+CH3COO]-	255.196561	176.9
[M+Na-2H]-	217.157376	148.0
[M]+	196.18216142	134.9
[M]-	196.18325858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe