CID 568249

3-oxopentane-1,5-dicarboxylic acid monoethyl ester

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: 12
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]+	203.091396	143.6
[M+Na]+	225.073338	149.3
[M-H]-	201.076844	142.2
[M+NH4]+	220.117943	161.8
[M+K]+	241.047278	149.4
[M+H-H2O]+	185.081380	138.5
[M+HCOO]-	247.082321	163.8
[M+CH3COO]-	261.097971	182.8
[M+Na-2H]-	223.058786	145.1
[M]+	202.08357142	147.3
[M]-	202.08466858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe