CID 476569

Vanillic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C23H15ClO6
SMILES
COC1=C(C=CC(=C1)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C23H15ClO6/c1-28-19-12-14(8-11-17(19)25)23(27)30-22-20(26)16-4-2-3-5-18(16)29-21(22)13-6-9-15(24)10-7-13/h2-12,25H,1H3
InChIKey
FWWUKBMILGAKRP-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

422.05573 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06301 195.9
[M+Na]+ 445.04495 206.4
[M-H]- 421.04845 207.0
[M+NH4]+ 440.08955 205.7
[M+K]+ 461.01889 202.5
[M+H-H2O]+ 405.05299 186.5
[M+HCOO]- 467.05393 211.4
[M+CH3COO]- 481.06958 206.8
[M+Na-2H]- 443.03040 199.1
[M]+ 422.05518 204.2
[M]- 422.05628 204.2
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.