CID 3085610

3,3-dihydroxy-2-butanone, dibutyrate

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CCCC(=O)OC(C)(C(=O)C)OC(=O)CCC

InChI

InChI=1S/C12H20O5/c1-5-7-10(14)16-12(4,9(3)13)17-11(15)8-6-2/h5-8H2,1-4H3

InChIKey

INWHCCKQYAWMAO-UHFFFAOYSA-N

Compound name

(2-butanoyloxy-3-oxobutan-2-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 244.13107 Da
Monoisotopic Mass: 1.7
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]+	245.138346	155.4
[M+Na]+	267.120288	160.9
[M-H]-	243.123794	155.3
[M+NH4]+	262.164893	172.9
[M+K]+	283.094228	161.6
[M+H-H2O]+	227.128330	150.5
[M+HCOO]-	289.129271	174.7
[M+CH3COO]-	303.144921	194.0
[M+Na-2H]-	265.105736	156.9
[M]+	244.13052142	161.7
[M]-	244.13161858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe