CID 119838

28564-83-2

Structural Information

Molecular Formula
C6H8O4
SMILES
CC1=C(C(=O)C(CO1)O)O
InChI
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3
InChIKey
VOLMSPGWNYJHQQ-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2225
Patents

144.04225 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04953 124.4
[M+Na]+ 167.03147 133.2
[M-H]- 143.03497 126.8
[M+NH4]+ 162.07607 143.8
[M+K]+ 183.00541 133.1
[M+H-H2O]+ 127.03951 120.1
[M+HCOO]- 189.04045 144.3
[M+CH3COO]- 203.05610 168.7
[M+Na-2H]- 165.01692 130.4
[M]+ 144.04170 123.6
[M]- 144.04280 123.6
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