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

9
Patents

202.08412 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.09140 143.6
[M+Na]+ 225.07334 149.3
[M-H]- 201.07684 142.2
[M+NH4]+ 220.11794 161.8
[M+K]+ 241.04728 149.4
[M+H-H2O]+ 185.08138 138.5
[M+HCOO]- 247.08232 163.8
[M+CH3COO]- 261.09797 182.8
[M+Na-2H]- 223.05879 145.1
[M]+ 202.08357 147.3
[M]- 202.08467 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe