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]+ 187.023706 132.4
[M+Na]+ 209.005648 140.4
[M-H]- 185.009154 134.4
[M+NH4]+ 204.050253 152.7
[M+K]+ 224.979588 140.9
[M+H-H2O]+ 169.013690 128.9
[M+HCOO]- 231.014631 152.7
[M+CH3COO]- 245.030281 173.0
[M+Na-2H]- 206.991096 137.1
[M]+ 186.01588142 133.7
[M]- 186.01697858 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

literature stripe

Patent stripe

patents stripe