CID 543

2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid

Structural Information

Molecular Formula
C7H6O6
SMILES
C1=CC(OC1=O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)
InChIKey
DHCUIDTZCMREHG-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-5-oxofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

224
Patents

186.01643 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02371 132.4
[M+Na]+ 209.00565 140.4
[M-H]- 185.00915 134.4
[M+NH4]+ 204.05025 152.7
[M+K]+ 224.97959 140.9
[M+H-H2O]+ 169.01369 128.9
[M+HCOO]- 231.01463 152.7
[M+CH3COO]- 245.03028 173.0
[M+Na-2H]- 206.99110 137.1
[M]+ 186.01588 133.7
[M]- 186.01698 133.7
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.