CID 54680479

38114-66-8

Structural Information

Molecular Formula
C20H16O6
SMILES
CC(=O)CC(C1=CC2=C(C=C1)OCO2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C20H16O6/c1-11(21)8-14(12-6-7-16-17(9-12)25-10-24-16)18-19(22)13-4-2-3-5-15(13)26-20(18)23/h2-7,9,14,22H,8,10H2,1H3
InChIKey
AXHUDFAOFSLOGU-UHFFFAOYSA-N
Compound name
3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

352.0947 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 179.6
[M+Na]+ 375.08392 188.0
[M-H]- 351.08742 189.4
[M+NH4]+ 370.12852 191.4
[M+K]+ 391.05786 187.8
[M+H-H2O]+ 335.09196 172.9
[M+HCOO]- 397.09290 195.7
[M+CH3COO]- 411.10855 191.1
[M+Na-2H]- 373.06937 183.2
[M]+ 352.09415 185.2
[M]- 352.09525 185.2
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.