CID 25200724

Furaneol (enol form)

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1=C(C(=C(O1)C)O)O

InChI

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3

InChIKey

IIGLVVZHSDZGOL-UHFFFAOYSA-N

Compound name

2,5-dimethylfuran-3,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 96
References: 1725
Patents: 128.04735 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]+	129.05463	121.0
[M+Na]+	151.03657	131.5
[M-H]-	127.04007	123.9
[M+NH4]+	146.08117	143.1
[M+K]+	167.01051	131.1
[M+H-H2O]+	111.04461	117.4
[M+HCOO]-	173.04555	144.0
[M+CH3COO]-	187.06120	166.6
[M+Na-2H]-	149.02202	126.7
[M]+	128.04680	122.8
[M]-	128.04790	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe