CID 476578

3-acetoxy-3',4'-dichloroflavone

Structural Information

Molecular Formula
C17H10Cl2O4
SMILES
CC(=O)OC1=C(OC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H10Cl2O4/c1-9(20)22-17-15(21)11-4-2-3-5-14(11)23-16(17)10-6-7-12(18)13(19)8-10/h2-8H,1H3
InChIKey
ZXDMWFULCVUBHQ-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.9956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00288 171.9
[M+Na]+ 370.98482 184.5
[M-H]- 346.98832 180.7
[M+NH4]+ 366.02942 186.8
[M+K]+ 386.95876 179.7
[M+H-H2O]+ 330.99286 165.7
[M+HCOO]- 392.99380 184.7
[M+CH3COO]- 407.00945 209.7
[M+Na-2H]- 368.97027 176.4
[M]+ 347.99505 180.8
[M]- 347.99615 180.8
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.