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

127
Patents

288.0634 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.070676 159.4
[M+Na]+ 311.052618 168.3
[M-H]- 287.056124 167.7
[M+NH4]+ 306.097223 173.6
[M+K]+ 327.026558 168.3
[M+H-H2O]+ 271.060660 151.6
[M+HCOO]- 333.061601 182.4
[M+CH3COO]- 347.077251 199.4
[M+Na-2H]- 309.038066 163.5
[M]+ 288.06285142 165.8
[M]- 288.06394858 165.8
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