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

84
Patents

545.9189 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.92618 193.8
[M+Na]+ 568.90812 188.5
[M-H]- 544.91162 188.1
[M+NH4]+ 563.95272 198.6
[M+K]+ 584.88206 196.2
[M+H-H2O]+ 528.91616 180.7
[M+HCOO]- 590.91710 203.2
[M+CH3COO]- 604.93275 226.1
[M+Na-2H]- 566.89357 177.7
[M]+ 545.91835 192.7
[M]- 545.91945 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.