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]+ 159.02881 128.2
[M+Na]+ 181.01075 135.8
[M-H]- 157.01425 129.0
[M+NH4]+ 176.05535 147.2
[M+K]+ 196.98469 135.9
[M+H-H2O]+ 141.01879 123.7
[M+HCOO]- 203.01973 148.2
[M+CH3COO]- 217.03538 167.1
[M+Na-2H]- 178.99620 132.1
[M]+ 158.02098 128.2
[M]- 158.02208 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