CID 62744681

Ethyl 5,5-dimethoxy-2,4-dioxopentanoate

Structural Information

Molecular Formula

C₉H₁₄O₆

SMILES

CCOC(=O)C(=O)CC(=O)C(OC)OC

InChI

InChI=1S/C9H14O6/c1-4-15-8(12)6(10)5-7(11)9(13-2)14-3/h9H,4-5H2,1-3H3

InChIKey

HSOIHCXMVSKELR-UHFFFAOYSA-N

Compound name

ethyl 5,5-dimethoxy-2,4-dioxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 218.07904 Da
Monoisotopic Mass: 0.1
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]+	219.086316	144.8
[M+Na]+	241.068258	150.7
[M-H]-	217.071764	144.9
[M+NH4]+	236.112863	162.9
[M+K]+	257.042198	152.7
[M+H-H2O]+	201.076300	139.5
[M+HCOO]-	263.077241	165.8
[M+CH3COO]-	277.092891	188.4
[M+Na-2H]-	239.053706	145.8
[M]+	218.07849142	151.3
[M]-	218.07958858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe