CID 6728947

Milldurone

Structural Information

Molecular Formula
C19H16O7
SMILES
COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)OC)OCO2
InChI
InChI=1S/C19H16O7/c1-21-13-6-18-17(25-9-26-18)4-10(13)12-8-24-14-7-16(23-3)15(22-2)5-11(14)19(12)20/h4-8H,9H2,1-3H3
InChIKey
INHRJYBOMHQVBR-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

356.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09688 178.3
[M+Na]+ 379.07882 189.5
[M-H]- 355.08232 190.3
[M+NH4]+ 374.12342 191.4
[M+K]+ 395.05276 190.7
[M+H-H2O]+ 339.08686 171.3
[M+HCOO]- 401.08780 198.2
[M+CH3COO]- 415.10345 191.6
[M+Na-2H]- 377.06427 184.0
[M]+ 356.08905 189.5
[M]- 356.09015 189.5
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