CID 197341

Aspalatone

Structural Information

Molecular Formula
C15H12O6
SMILES
CC1=C(C(=O)C=CO1)OC(=O)C2=CC=CC=C2OC(=O)C
InChI
InChI=1S/C15H12O6/c1-9-14(12(17)7-8-19-9)21-15(18)11-5-3-4-6-13(11)20-10(2)16/h3-8H,1-2H3
InChIKey
JVBIZYPCGNCWIT-UHFFFAOYSA-N
Compound name
(2-methyl-4-oxopyran-3-yl) 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

171
Patents

288.0634 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 160.1
[M+Na]+ 311.05262 174.0
[M+NH4]+ 306.09722 166.0
[M+K]+ 327.02656 169.5
[M-H]- 287.05612 163.6
[M+Na-2H]- 309.03807 166.8
[M]+ 288.06285 162.9
[M]- 288.06395 162.9
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