CID 51799

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

Structural Information

Molecular Formula
C24H18Br2O3
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)Br)O)Br)C
InChI
InChI=1S/C24H18Br2O3/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
PYYSXWZYBKELCO-UHFFFAOYSA-N
Compound name
(3,5-dibromo-4-hydroxyphenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.96228 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.96956 200.9
[M+Na]+ 534.95150 212.0
[M-H]- 510.95500 213.3
[M+NH4]+ 529.99610 214.0
[M+K]+ 550.92544 198.2
[M+H-H2O]+ 494.95954 207.7
[M+HCOO]- 556.96048 214.2
[M+CH3COO]- 570.97613 212.4
[M+Na-2H]- 532.93695 200.7
[M]+ 511.96173 238.4
[M]- 511.96283 238.4
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.