CID 74769

(2-butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone

Structural Information

Molecular Formula
C19H16I2O3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I
InChI
InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
InChIKey
PNFMEGSMKIHDFZ-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

85
Patents

545.9189 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.926176 193.8
[M+Na]+ 568.908118 188.5
[M-H]- 544.911624 188.1
[M+NH4]+ 563.952723 198.6
[M+K]+ 584.882058 196.2
[M+H-H2O]+ 528.916160 180.7
[M+HCOO]- 590.917101 203.2
[M+CH3COO]- 604.932751 226.1
[M+Na-2H]- 566.893566 177.7
[M]+ 545.91835142 192.7
[M]- 545.91944858 192.7
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