CID 5482163

3',4'-dihydroxyphenyl-7-o-(2-bromoethyl)-3-o-methylquercetin

Structural Information

Molecular Formula
C18H15BrO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCBr)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H15BrO7/c1-24-18-16(23)15-13(22)7-10(25-5-4-19)8-14(15)26-17(18)9-2-3-11(20)12(21)6-9/h2-3,6-8,20-22H,4-5H2,1H3
InChIKey
KFZXQZNRLHMPGW-UHFFFAOYSA-N
Compound name
7-(2-bromoethoxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.00012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.00740 186.0
[M+Na]+ 444.98934 197.8
[M-H]- 420.99284 193.8
[M+NH4]+ 440.03394 198.1
[M+K]+ 460.96328 188.0
[M+H-H2O]+ 404.99738 183.6
[M+HCOO]- 466.99832 201.7
[M+CH3COO]- 481.01397 216.2
[M+Na-2H]- 442.97479 190.2
[M]+ 421.99957 210.2
[M]- 422.00067 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.