CID 90873

Einecs 245-390-5

Structural Information

Molecular Formula
C12H16O6
SMILES
CCOC(=O)C1C(C(C(=O)C1=O)C(=O)OCC)C
InChI
InChI=1S/C12H16O6/c1-4-17-11(15)7-6(3)8(10(14)9(7)13)12(16)18-5-2/h6-8H,4-5H2,1-3H3
InChIKey
NYYROUZBOZYRNE-UHFFFAOYSA-N
Compound name
diethyl 2-methyl-4,5-dioxocyclopentane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

256.0947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10198 151.8
[M+Na]+ 279.08392 159.8
[M-H]- 255.08742 155.7
[M+NH4]+ 274.12852 171.0
[M+K]+ 295.05786 159.6
[M+H-H2O]+ 239.09196 147.2
[M+HCOO]- 301.09290 173.3
[M+CH3COO]- 315.10855 195.4
[M+Na-2H]- 277.06937 150.1
[M]+ 256.09415 156.8
[M]- 256.09525 156.8
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

No patent data available for this compound.