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

1
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 155.6
[M+Na]+ 295.05770 168.6
[M-H]- 271.06120 161.2
[M+NH4]+ 290.10230 172.4
[M+K]+ 311.03164 165.9
[M+H-H2O]+ 255.06574 149.1
[M+HCOO]- 317.06668 176.2
[M+CH3COO]- 331.08233 196.9
[M+Na-2H]- 293.04315 163.7
[M]+ 272.06793 162.5
[M]- 272.06903 162.5
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