CID 53248909

2-(1-hydroxy-4-oxo-cyclohexa-2,5-dienyl)-pyran-4-one

Structural Information

Molecular Formula
C11H8O4
SMILES
C1=CC(C=CC1=O)(C2=CC(=O)C=CO2)O
InChI
InChI=1S/C11H8O4/c12-8-1-4-11(14,5-2-8)10-7-9(13)3-6-15-10/h1-7,14H
InChIKey
UQDFSVYFMLVDJK-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

204.04225 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04953 138.0
[M+Na]+ 227.03147 147.9
[M-H]- 203.03497 145.2
[M+NH4]+ 222.07607 157.1
[M+K]+ 243.00541 146.5
[M+H-H2O]+ 187.03951 132.1
[M+HCOO]- 249.04045 161.0
[M+CH3COO]- 263.05610 179.3
[M+Na-2H]- 225.01692 147.1
[M]+ 204.04170 139.0
[M]- 204.04280 139.0
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