CID 6475466

Caffeic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C24H15ClO6
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)Cl)OC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C24H15ClO6/c25-16-9-7-15(8-10-16)23-24(22(29)17-3-1-2-4-20(17)30-23)31-21(28)12-6-14-5-11-18(26)19(27)13-14/h1-13,26-27H/b12-6+
InChIKey
WYNDMIOIIMVJDB-WUXMJOGZSA-N
Compound name
[2-(4-chlorophenyl)-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

434.05573 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.06301 199.7
[M+Na]+ 457.04495 209.6
[M-H]- 433.04845 209.3
[M+NH4]+ 452.08955 208.3
[M+K]+ 473.01889 204.2
[M+H-H2O]+ 417.05299 190.6
[M+HCOO]- 479.05393 213.6
[M+CH3COO]- 493.06958 209.5
[M+Na-2H]- 455.03040 202.0
[M]+ 434.05518 205.8
[M]- 434.05628 205.8
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.