CID 122903

Refchem:761396

Structural Information

Molecular Formula
C8H8O4
SMILES
CC1=CC(=O)C(C(=O)O1)C(=O)C
InChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
InChIKey
PGRHXDWITVMQBC-UHFFFAOYSA-N
Compound name
3-acetyl-6-methylpyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

104
References

70951
Patents

168.04225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 128.2
[M+Na]+ 191.03147 137.4
[M-H]- 167.03497 133.3
[M+NH4]+ 186.07607 147.9
[M+K]+ 207.00541 138.0
[M+H-H2O]+ 151.03951 123.4
[M+HCOO]- 213.04045 149.9
[M+CH3COO]- 227.05610 179.0
[M+Na-2H]- 189.01692 133.2
[M]+ 168.04170 129.9
[M]- 168.04280 129.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.