CID 19309

Furaneol

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1C(=O)C(=C(O1)C)O

InChI

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

InChIKey

INAXVXBDKKUCGI-UHFFFAOYSA-N

Compound name

4-hydroxy-2,5-dimethylfuran-3-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 82
References: 8768
Patents: 128.04735 Da
Monoisotopic Mass: 0.7
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]+	129.054626	120.5
[M+Na]+	151.036568	130.7
[M-H]-	127.040074	124.5
[M+NH4]+	146.081173	143.2
[M+K]+	167.010508	130.9
[M+H-H2O]+	111.044610	116.9
[M+HCOO]-	173.045551	143.8
[M+CH3COO]-	187.061201	168.7
[M+Na-2H]-	149.022016	125.8
[M]+	128.04680142	122.1
[M]-	128.04789858	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe