CID 193527

Diacetyl trimer

Structural Information

Molecular Formula

C₁₂H₁₈O₆

SMILES

CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C

InChI

InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3

InChIKey

TXTNKDRGVWKECN-UHFFFAOYSA-N

Compound name

1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 131
Patents: 258.11035 Da
Monoisotopic Mass: -0.6
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]+	259.11763	148.7
[M+Na]+	281.09957	155.1
[M+NH4]+	276.14417	159.5
[M+K]+	297.07351	151.2
[M-H]-	257.10307	150.0
[M+Na-2H]-	279.08502	152.8
[M]+	258.10980	150.3
[M]-	258.11090	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe