CID 86290066

5-(dihydroxymethyl)-2-furoate

Structural Information

Molecular Formula
C6H6O5
SMILES
C1=C(OC(=C1)C(=O)O)C(O)O
InChI
InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)
InChIKey
NJXYMGTXZMAACL-UHFFFAOYSA-N
Compound name
5-(dihydroxymethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

158.02153 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.028806 128.2
[M+Na]+ 181.010748 135.8
[M-H]- 157.014254 129.0
[M+NH4]+ 176.055353 147.2
[M+K]+ 196.984688 135.9
[M+H-H2O]+ 141.018790 123.7
[M+HCOO]- 203.019731 148.2
[M+CH3COO]- 217.035381 167.1
[M+Na-2H]- 178.996196 132.1
[M]+ 158.02098142 128.2
[M]- 158.02207858 128.2
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

patents stripe