CID 538781

Ethyl 2,2-diethylacetoacetate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCC(CC)(C(=O)C)C(=O)OCC

InChI

InChI=1S/C10H18O3/c1-5-10(6-2,8(4)11)9(12)13-7-3/h5-7H2,1-4H3

InChIKey

WEIQRLLXVVSKIL-UHFFFAOYSA-N

Compound name

ethyl 2,2-diethyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 581
Patents: 186.1256 Da
Monoisotopic Mass: 2.0
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]+	187.13288	142.6
[M+Na]+	209.11482	148.9
[M-H]-	185.11832	142.8
[M+NH4]+	204.15942	162.6
[M+K]+	225.08876	149.2
[M+H-H2O]+	169.12286	138.2
[M+HCOO]-	231.12380	162.8
[M+CH3COO]-	245.13945	184.7
[M+Na-2H]-	207.10027	146.1
[M]+	186.12505	146.6
[M]-	186.12615	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe