CID 79063

Ethyl diacetoacetate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCOC(=O)C(C(=O)C)C(=O)C

InChI

InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3

InChIKey

YMCDYRGMTRCAPZ-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 505
Patents: 172.07356 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]+	173.08084	136.9
[M+Na]+	195.06278	145.0
[M+NH4]+	190.10738	142.4
[M+K]+	211.03672	142.8
[M-H]-	171.06628	133.8
[M+Na-2H]-	193.04823	137.9
[M]+	172.07301	136.7
[M]-	172.07411	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe