CID 86290101

2-(dihydroxymethyl)-5-formylfuran

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1=C(OC(=C1)C(O)O)C=O

InChI

InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H

InChIKey

FJQLSMXKPJRYLC-UHFFFAOYSA-N

Compound name

5-(dihydroxymethyl)furan-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3
Patents: 142.02661 Da
Monoisotopic Mass: -1.1
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe