CID 79566

5459-04-1

Structural Information

Molecular Formula

C₁₀H₁₄O₆

SMILES

CC(=O)CC(=O)OCCOC(=O)CC(=O)C

InChI

InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3

InChIKey

SJCUPJATWUWGAV-UHFFFAOYSA-N

Compound name

2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 255
Patents: 230.07904 Da
Monoisotopic Mass: -0.3
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	148.0
[M+Na]+	253.06826	153.8
[M-H]-	229.07176	147.9
[M+NH4]+	248.11286	165.6
[M+K]+	269.04220	155.0
[M+H-H2O]+	213.07630	142.6
[M+HCOO]-	275.07724	168.8
[M+CH3COO]-	289.09289	189.8
[M+Na-2H]-	251.05371	148.5
[M]+	230.07849	154.1
[M]-	230.07959	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe