CID 112787

Ethyl 2-[bis(3,5-dibromo-4-hydroxyphenyl)methyl]benzoate

Structural Information

Molecular Formula
C22H16Br4O4
SMILES
CCOC(=O)C1=CC=CC=C1C(C2=CC(=C(C(=C2)Br)O)Br)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C22H16Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,19,27-28H,2H2,1H3
InChIKey
KFSRWWJHWXPGQO-UHFFFAOYSA-N
Compound name
ethyl 2-[bis(3,5-dibromo-4-hydroxyphenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

659.7782 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.78548 183.5
[M+Na]+ 682.76742 186.6
[M-H]- 658.77092 187.9
[M+NH4]+ 677.81202 189.4
[M+K]+ 698.74136 175.1
[M+H-H2O]+ 642.77546 200.1
[M+HCOO]- 704.77640 186.3
[M+CH3COO]- 718.79205 248.1
[M+Na-2H]- 680.75287 181.4
[M]+ 659.77765 221.6
[M]- 659.77875 221.6
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

patents stripe