CID 5482165

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

Structural Information

Molecular Formula
C18H15ClO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCl)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H15ClO7/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
KKJYMLZGESDPJU-UHFFFAOYSA-N
Compound name
7-(2-chloroethoxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.05063 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05791 180.6
[M+Na]+ 401.03985 191.9
[M-H]- 377.04335 186.6
[M+NH4]+ 396.08445 191.9
[M+K]+ 417.01379 188.3
[M+H-H2O]+ 361.04789 173.7
[M+HCOO]- 423.04883 194.7
[M+CH3COO]- 437.06448 211.8
[M+Na-2H]- 399.02530 184.2
[M]+ 378.05008 189.7
[M]- 378.05118 189.7
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.