CID 819550

Furan-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C6H4O5
SMILES
C1=COC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
DNXDYHALMANNEJ-UHFFFAOYSA-N
Compound name
furan-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7509
Patents

156.00587 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.01315 126.0
[M+Na]+ 178.99509 134.4
[M-H]- 154.99859 128.3
[M+NH4]+ 174.03969 145.8
[M+K]+ 194.96903 134.8
[M+H-H2O]+ 139.00313 121.6
[M+HCOO]- 201.00407 147.8
[M+CH3COO]- 215.01972 168.6
[M+Na-2H]- 176.98054 130.6
[M]+ 156.00532 127.3
[M]- 156.00642 127.3
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