CID 90882

23127-83-5

Structural Information

Molecular Formula
C11H12O7
SMILES
CC(=O)CC1(C(=C(C(=O)O1)O)C(=O)C)C(=O)OC
InChI
InChI=1S/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3
InChIKey
TWGZLLBNCWEGDE-UHFFFAOYSA-N
Compound name
methyl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0583 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.065576 147.6
[M+Na]+ 279.047518 156.2
[M-H]- 255.051024 151.3
[M+NH4]+ 274.092123 166.4
[M+K]+ 295.021458 157.4
[M+H-H2O]+ 239.055560 144.4
[M+HCOO]- 301.056501 167.7
[M+CH3COO]- 315.072151 191.9
[M+Na-2H]- 277.032966 149.1
[M]+ 256.05775142 153.3
[M]- 256.05884858 153.3
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

No patent data available for this compound.