CID 137698583

Ethyl 2-acetyl-4-cyclopropyl-4-oxobutanoate

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

CCOC(=O)C(CC(=O)C1CC1)C(=O)C

InChI

InChI=1S/C11H16O4/c1-3-15-11(14)9(7(2)12)6-10(13)8-4-5-8/h8-9H,3-6H2,1-2H3

InChIKey

BGXKYGJIIHLFPM-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-4-cyclopropyl-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.10486 Da
Monoisotopic Mass: 0.5
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]+	213.112136	147.3
[M+Na]+	235.094078	154.4
[M-H]-	211.097584	151.5
[M+NH4]+	230.138683	161.0
[M+K]+	251.068018	153.0
[M+H-H2O]+	195.102120	141.3
[M+HCOO]-	257.103061	167.5
[M+CH3COO]-	271.118711	191.7
[M+Na-2H]-	233.079526	147.8
[M]+	212.10431142	152.8
[M]-	212.10540858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.