CID 54677706

Methyl 4-hydroxy-2-oxo-2,5-dihydrofuran-3-carboxylate

Structural Information

Molecular Formula
C6H6O5
SMILES
COC(=O)C1=C(COC1=O)O
InChI
InChI=1S/C6H6O5/c1-10-5(8)4-3(7)2-11-6(4)9/h7H,2H2,1H3
InChIKey
GIWLDPURHIORDX-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

158.02153 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02881 125.9
[M+Na]+ 181.01075 135.0
[M-H]- 157.01425 129.5
[M+NH4]+ 176.05535 146.7
[M+K]+ 196.98469 136.0
[M+H-H2O]+ 141.01879 121.6
[M+HCOO]- 203.01973 148.7
[M+CH3COO]- 217.03538 171.1
[M+Na-2H]- 178.99620 130.7
[M]+ 158.02098 128.6
[M]- 158.02208 128.6
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

patents stripe