CID 4191396

2,4,6-tris(5-(4-bromophenylazo)-2-hydroxyphenyl)boroxin

Structural Information

Molecular Formula
C36H24B3Br3N6O6
SMILES
B1(OB(OB(O1)C2=C(C=CC(=C2)N=NC3=CC=C(C=C3)Br)O)C4=C(C=CC(=C4)N=NC5=CC=C(C=C5)Br)O)C6=C(C=CC(=C6)N=NC7=CC=C(C=C7)Br)O
InChI
InChI=1S/C36H24B3Br3N6O6/c40-22-1-7-25(8-2-22)43-46-28-13-16-34(49)31(19-28)37-52-38(32-20-29(14-17-35(32)50)47-44-26-9-3-23(41)4-10-26)54-39(53-37)33-21-30(15-18-36(33)51)48-45-27-11-5-24(42)6-12-27/h1-21,49-51H
InChIKey
JXSXPWUPNSYUML-UHFFFAOYSA-N
Compound name
2-[4,6-bis[5-[(4-bromophenyl)diazenyl]-2-hydroxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-4-[(4-bromophenyl)diazenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

905.9587 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.96598 231.1
[M+Na]+ 928.94792 225.3
[M+NH4]+ 923.99252 230.7
[M+K]+ 944.92186 229.6
[M-H]- 904.95142 236.9
[M+Na-2H]- 926.93337 230.7
[M]+ 905.95815 232.0
[M]- 905.95925 232.0
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