CID 629853

Derrustone

Structural Information

Molecular Formula
C18H14O6
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3
InChIKey
IMPPSJRGMZYGJW-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

326.07904 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 170.5
[M+Na]+ 349.06826 181.6
[M-H]- 325.07176 182.3
[M+NH4]+ 344.11286 184.7
[M+K]+ 365.04220 182.2
[M+H-H2O]+ 309.07630 163.7
[M+HCOO]- 371.07724 190.7
[M+CH3COO]- 385.09289 184.1
[M+Na-2H]- 347.05371 177.2
[M]+ 326.07849 179.5
[M]- 326.07959 179.5
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