CID 4564493

4-hydroxy-5-methyl-3-furanone

Structural Information

Molecular Formula
C5H6O3
SMILES
CC1=C(C(=O)CO1)O
InChI
InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChIKey
DLVYTANECMRFGX-UHFFFAOYSA-N
Compound name
4-hydroxy-5-methylfuran-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

1904
Patents

114.03169 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 116.6
[M+Na]+ 137.02091 126.3
[M-H]- 113.02441 120.3
[M+NH4]+ 132.06551 139.5
[M+K]+ 152.99485 126.7
[M+H-H2O]+ 97.028950 112.8
[M+HCOO]- 159.02989 140.2
[M+CH3COO]- 173.04554 164.4
[M+Na-2H]- 135.00636 123.1
[M]+ 114.03114 117.4
[M]- 114.03224 117.4
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