CID 54675757

4-hydroxy-6-methyl-2-pyrone

Structural Information

Molecular Formula
C6H6O3
SMILES
CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
InChIKey
NSYSSMYQPLSPOD-UHFFFAOYSA-N
Compound name
4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

57
References

1097
Patents

126.03169 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 117.7
[M+Na]+ 149.02091 128.2
[M-H]- 125.02441 121.9
[M+NH4]+ 144.06551 138.6
[M+K]+ 164.99485 128.1
[M+H-H2O]+ 109.02895 113.1
[M+HCOO]- 171.02989 141.8
[M+CH3COO]- 185.04554 167.1
[M+Na-2H]- 147.00636 126.8
[M]+ 126.03114 119.8
[M]- 126.03224 119.8
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