CID 568249

7-ethoxy-4,7-dioxoheptanoic acid

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

CCOC(=O)CCC(=O)CCC(=O)O

InChI

InChI=1S/C9H14O5/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h2-6H2,1H3,(H,11,12)

InChIKey

JYEYJELELKLPLO-UHFFFAOYSA-N

Compound name

7-ethoxy-4,7-dioxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 202.08412 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]+	203.09140	144.7
[M+Na]+	225.07334	151.9
[M+NH4]+	220.11794	149.2
[M+K]+	241.04728	149.4
[M-H]-	201.07684	140.6
[M+Na-2H]-	223.05879	144.7
[M]+	202.08357	143.9
[M]-	202.08467	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe