CID 16213740

2,4-pentanedione, peroxide

Structural Information

Molecular Formula

C₁₀H₁₄O₆

SMILES

CC(=O)C(C(=O)C)OOC(C(=O)C)C(=O)C

InChI

InChI=1S/C10H14O6/c1-5(11)9(6(2)12)15-16-10(7(3)13)8(4)14/h9-10H,1-4H3

InChIKey

ILENATNBFPBMHG-UHFFFAOYSA-N

Compound name

3-(2,4-dioxopentan-3-ylperoxy)pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6150
Patents: 230.07904 Da
Monoisotopic Mass: -0.5
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]+	231.08632	146.3
[M+Na]+	253.06826	151.6
[M-H]-	229.07176	146.4
[M+NH4]+	248.11286	163.6
[M+K]+	269.04220	153.9
[M+H-H2O]+	213.07630	141.2
[M+HCOO]-	275.07724	165.2
[M+CH3COO]-	289.09289	193.2
[M+Na-2H]-	251.05371	144.6
[M]+	230.07849	151.4
[M]-	230.07959	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe