CID 10403

Cyclooctanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C1CCCC(=O)CCC1

InChI

InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2

InChIKey

IIRFCWANHMSDCG-UHFFFAOYSA-N

Compound name

cyclooctanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 9064
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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]+	127.111736	139.0
[M+Na]+	149.093678	143.1
[M-H]-	125.097184	140.6
[M+NH4]+	144.138283	148.9
[M+K]+	165.067618	143.8
[M+H-H2O]+	109.101720	135.8
[M+HCOO]-	171.102661	148.3
[M+CH3COO]-	185.118311	216.7
[M+Na-2H]-	147.079126	140.1
[M]+	126.10391142	136.8
[M]-	126.10500858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe