CID 15422126

5-(hydroxymethyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O4
SMILES
C1=C(OC=C1C(=O)O)CO
InChI
InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
InChIKey
ZEACFIAQNKKVPN-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

142.02661 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.033886 124.4
[M+Na]+ 165.015828 132.9
[M-H]- 141.019334 126.5
[M+NH4]+ 160.060433 145.0
[M+K]+ 180.989768 132.8
[M+H-H2O]+ 125.023870 119.9
[M+HCOO]- 187.024811 146.7
[M+CH3COO]- 201.040461 166.3
[M+Na-2H]- 163.001276 130.0
[M]+ 142.02606142 125.5
[M]- 142.02715858 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