CID 5281606

Chlorflavonin

Structural Information

Molecular Formula
C18H15ClO7
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC
InChI
InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
InChIKey
JLSQXYITDXJTKL-UHFFFAOYSA-N
Compound name
2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

230
Patents

378.05063 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05791 180.5
[M+Na]+ 401.03985 193.1
[M-H]- 377.04335 188.3
[M+NH4]+ 396.08445 192.8
[M+K]+ 417.01379 190.5
[M+H-H2O]+ 361.04789 173.5
[M+HCOO]- 423.04883 196.1
[M+CH3COO]- 437.06448 215.3
[M+Na-2H]- 399.02530 183.9
[M]+ 378.05008 191.7
[M]- 378.05118 191.7
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

patents stripe