CID 5288217

3,5-dbtha

Structural Information

Molecular Formula
C15H8Br2O6
SMILES
C1=C(C=C2C(=C1O)C(=O)/C(=C/C3=CC(=C(C(=C3O)Br)O)Br)/O2)O
InChI
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
InChIKey
BRPKBUNFOZFULQ-SGAXSIHGSA-N
Compound name
(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

441.86877 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.87605 174.7
[M+Na]+ 464.85799 185.4
[M-H]- 440.86149 181.6
[M+NH4]+ 459.90259 188.3
[M+K]+ 480.83193 170.6
[M+H-H2O]+ 424.86603 182.2
[M+HCOO]- 486.86697 185.0
[M+CH3COO]- 500.88262 217.6
[M+Na-2H]- 462.84344 176.2
[M]+ 441.86822 208.8
[M]- 441.86932 208.8
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