CID 5321980

Toralactone

Structural Information

Molecular Formula
C15H12O5
SMILES
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
InChI
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
InChIKey
WEHXAEGTVPWKDY-UHFFFAOYSA-N
Compound name
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

272.06848 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 156.3
[M+Na]+ 295.05770 173.2
[M+NH4]+ 290.10230 164.3
[M+K]+ 311.03164 166.9
[M-H]- 271.06120 160.2
[M+Na-2H]- 293.04315 162.0
[M]+ 272.06793 160.0
[M]- 272.06903 160.0
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

No patent data available for this compound.