CID 54678742

3-cyclopentene-1,3-dicarboxylic acid, 4-hydroxy-5-oxo-, diethyl ester

Structural Information

Molecular Formula
C11H14O6
SMILES
CCOC(=O)C1CC(=C(C1=O)O)C(=O)OCC
InChI
InChI=1S/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3
InChIKey
NJSXXFVJFBCKRK-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-5-oxocyclopent-3-ene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

242.07904 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 149.5
[M+Na]+ 265.06826 157.3
[M-H]- 241.07176 152.2
[M+NH4]+ 260.11286 168.4
[M+K]+ 281.04220 156.8
[M+H-H2O]+ 225.07630 144.6
[M+HCOO]- 287.07724 171.0
[M+CH3COO]- 301.09289 189.0
[M+Na-2H]- 263.05371 149.1
[M]+ 242.07849 153.9
[M]- 242.07959 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.