CID 11704136

Chembl202163

Structural Information

Molecular Formula
C18H13BrO6
SMILES
CCOC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H13BrO6/c1-2-24-18(23)17-14(9-3-5-10(19)6-4-9)16(22)15-12(21)7-11(20)8-13(15)25-17/h3-8,20-21H,2H2,1H3
InChIKey
YGWPVDDZRPBELC-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.98956 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99684 182.2
[M+Na]+ 426.97878 194.1
[M-H]- 402.98228 191.1
[M+NH4]+ 422.02338 195.5
[M+K]+ 442.95272 184.2
[M+H-H2O]+ 386.98682 180.2
[M+HCOO]- 448.98776 198.6
[M+CH3COO]- 463.00341 214.4
[M+Na-2H]- 424.96423 186.3
[M]+ 403.98901 205.2
[M]- 403.99011 205.2
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.