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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	159.02881	129.2
[M+Na]+	181.01075	137.8
[M+NH4]+	176.05535	135.0
[M+K]+	196.98469	138.3
[M-H]-	157.01425	128.2
[M+Na-2H]-	178.99620	131.1
[M]+	158.02098	129.6
[M]-	158.02208	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe