CID 18538193

Schembl294945

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C1C(=O)CC2(CC1=O)CC(=O)CC(=O)C2

InChI

InChI=1S/C11H12O4/c12-7-1-8(13)4-11(3-7)5-9(14)2-10(15)6-11/h1-6H2

InChIKey

CXYBQEZMDAZSET-UHFFFAOYSA-N

Compound name

spiro[5.5]undecane-2,4,8,10-tetrone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 208.07356 Da
Monoisotopic Mass: -0.9
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]+	209.08084	140.5
[M+Na]+	231.06278	147.7
[M-H]-	207.06628	146.0
[M+NH4]+	226.10738	161.6
[M+K]+	247.03672	145.7
[M+H-H2O]+	191.07082	135.3
[M+HCOO]-	253.07176	158.8
[M+CH3COO]-	267.08741	183.5
[M+Na-2H]-	229.04823	144.4
[M]+	208.07301	135.3
[M]-	208.07411	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe