CID 51798

3,5-diiodo-4-hydroxyphenyl 2-mesityl-3-benzofuranyl ketone

Structural Information

Molecular Formula
C24H18I2O3
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)I)O)I)C
InChI
InChI=1S/C24H18I2O3/c1-12-8-13(2)20(14(3)9-12)24-21(16-6-4-5-7-19(16)29-24)22(27)15-10-17(25)23(28)18(26)11-15/h4-11,28H,1-3H3
InChIKey
GEFNTZNJBUTNET-UHFFFAOYSA-N
Compound name
(4-hydroxy-3,5-diiodophenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.9346 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.94188 209.7
[M+Na]+ 630.92382 205.4
[M-H]- 606.92732 206.7
[M+NH4]+ 625.96842 212.4
[M+K]+ 646.89776 212.3
[M+H-H2O]+ 590.93186 195.5
[M+HCOO]- 652.93280 218.3
[M+CH3COO]- 666.94845 211.2
[M+Na-2H]- 628.90927 191.7
[M]+ 607.93405 208.5
[M]- 607.93515 208.5
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.