CID 62835

3-hydroxy-4,5-dimethylfuran-2(5h)-one

Structural Information

Molecular Formula
C6H8O3
SMILES
CC1C(=C(C(=O)O1)O)C
InChI
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
InChIKey
UNYNVICDCJHOPO-UHFFFAOYSA-N
Compound name
4-hydroxy-2,3-dimethyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

40
References

3829
Patents

128.04735 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 120.5
[M+Na]+ 151.03657 130.7
[M-H]- 127.04007 124.5
[M+NH4]+ 146.08117 143.2
[M+K]+ 167.01051 130.9
[M+H-H2O]+ 111.04461 116.9
[M+HCOO]- 173.04555 143.8
[M+CH3COO]- 187.06120 168.7
[M+Na-2H]- 149.02202 125.8
[M]+ 128.04680 122.1
[M]- 128.04790 122.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe