CID 259753

Sebacoin

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

C1CCCCC(=O)C(CCC1)O

InChI

InChI=1S/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h9,11H,1-8H2

InChIKey

DFGQDTZCEYGOTO-UHFFFAOYSA-N

Compound name

2-hydroxycyclodecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 170.13068 Da
Monoisotopic Mass: 2.4
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]+	171.137956	136.9
[M+Na]+	193.119898	140.9
[M-H]-	169.123404	135.7
[M+NH4]+	188.164503	153.9
[M+K]+	209.093838	140.3
[M+H-H2O]+	153.127940	134.8
[M+HCOO]-	215.128881	154.2
[M+CH3COO]-	229.144531	171.4
[M+Na-2H]-	191.105346	139.3
[M]+	170.13013142	127.7
[M]-	170.13122858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe