CID 9793961

Oxecane-2,10-dione

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C1CCCC(=O)OC(=O)CCC1

InChI

InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2

InChIKey

LJAGLQVRUZWQGK-UHFFFAOYSA-N

Compound name

oxecane-2,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1448
Patents: 170.0943 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]+	171.101576	132.4
[M+Na]+	193.083518	137.7
[M-H]-	169.087024	133.5
[M+NH4]+	188.128123	148.7
[M+K]+	209.057458	139.0
[M+H-H2O]+	153.091560	130.2
[M+HCOO]-	215.092501	151.1
[M+CH3COO]-	229.108151	172.2
[M+Na-2H]-	191.068966	137.1
[M]+	170.09375142	126.2
[M]-	170.09484858	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe