CID 53966520

2-formylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C6H4O4
SMILES
C1=COC(=C1C(=O)O)C=O
InChI
InChI=1S/C6H4O4/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)
InChIKey
JOPTYRBQYCIAFR-UHFFFAOYSA-N
Compound name
2-formylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

140.01096 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.018236 122.1
[M+Na]+ 163.000178 131.4
[M-H]- 139.003684 125.8
[M+NH4]+ 158.044783 143.5
[M+K]+ 178.974118 131.7
[M+H-H2O]+ 123.008220 117.7
[M+HCOO]- 185.009161 146.3
[M+CH3COO]- 199.024811 168.0
[M+Na-2H]- 160.985626 128.4
[M]+ 140.01041142 124.5
[M]- 140.01150858 124.5
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