CID 170584

Butanedioic acid, 2-oxo-, 1-ethyl ester, sodium salt (1:1)

Structural Information

Molecular Formula
C6H8O5
SMILES
CCOC(=O)C(=O)CC(=O)O
InChI
InChI=1S/C6H8O5/c1-2-11-6(10)4(7)3-5(8)9/h2-3H2,1H3,(H,8,9)
InChIKey
SJYGNUHWEVULGN-UHFFFAOYSA-N
Compound name
4-ethoxy-3,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

160.03717 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.044446 129.5
[M+Na]+ 183.026388 136.5
[M-H]- 159.029894 128.6
[M+NH4]+ 178.070993 149.3
[M+K]+ 199.000328 137.3
[M+H-H2O]+ 143.034430 125.0
[M+HCOO]- 205.035371 150.7
[M+CH3COO]- 219.051021 173.8
[M+Na-2H]- 181.011836 132.5
[M]+ 160.03662142 132.1
[M]- 160.03771858 132.1
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