CID 96839

Sebacil

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CCCCC(=O)C(=O)CCC1

InChI

InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h1-8H2

InChIKey

HLPUHEJQIIHQDF-UHFFFAOYSA-N

Compound name

cyclodecane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 191
References: 141
Patents: 168.11504 Da
Monoisotopic Mass: 2.1
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]+	169.122316	134.3
[M+Na]+	191.104258	139.1
[M-H]-	167.107764	134.5
[M+NH4]+	186.148863	152.0
[M+K]+	207.078198	138.8
[M+H-H2O]+	151.112300	132.0
[M+HCOO]-	213.113241	153.3
[M+CH3COO]-	227.128891	173.2
[M+Na-2H]-	189.089706	137.3
[M]+	168.11449142	126.3
[M]-	168.11558858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe