CID 6475467

Caffeic acid 3',4'-dichloroflavon-3-yl ester

Structural Information

Molecular Formula
C24H14Cl2O6
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)Cl)Cl)OC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C24H14Cl2O6/c25-16-8-7-14(12-17(16)26)23-24(22(30)15-3-1-2-4-20(15)31-23)32-21(29)10-6-13-5-9-18(27)19(28)11-13/h1-12,27-28H/b10-6+
InChIKey
DVHIRTIQFLAJJX-UXBLZVDNSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

468.01675 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.02403 204.1
[M+Na]+ 491.00597 215.2
[M-H]- 467.00947 213.3
[M+NH4]+ 486.05057 212.3
[M+K]+ 506.97991 209.3
[M+H-H2O]+ 451.01401 196.0
[M+HCOO]- 513.01495 213.1
[M+CH3COO]- 527.03060 213.6
[M+Na-2H]- 488.99142 205.1
[M]+ 468.01620 212.4
[M]- 468.01730 212.4
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.