CID 80642

5-hydroxymethyl-2-furancarboxylic acid

Structural Information

Molecular Formula
C6H6O4
SMILES
C1=C(OC(=C1)C(=O)O)CO
InChI
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
InChIKey
PCSKKIUURRTAEM-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

1696
Patents

142.02661 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03389 124.4
[M+Na]+ 165.01583 132.9
[M-H]- 141.01933 126.5
[M+NH4]+ 160.06043 145.0
[M+K]+ 180.98977 132.8
[M+H-H2O]+ 125.02387 119.9
[M+HCOO]- 187.02481 146.7
[M+CH3COO]- 201.04046 166.3
[M+Na-2H]- 163.00128 130.0
[M]+ 142.02606 125.5
[M]- 142.02716 125.5
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