CID 80801

Tribromobisphenol a

Structural Information

Molecular Formula
C15H13Br3O2
SMILES
CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C(=C2)Br)O)Br
InChI
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3
InChIKey
WYBOEVJIVYIEJL-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

98
Patents

461.84656 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.85384 166.4
[M+Na]+ 484.83578 173.3
[M-H]- 460.83928 172.1
[M+NH4]+ 479.88038 178.1
[M+K]+ 500.80972 157.9
[M+H-H2O]+ 444.84382 180.6
[M+HCOO]- 506.84476 173.6
[M+CH3COO]- 520.86041 229.1
[M+Na-2H]- 482.82123 168.9
[M]+ 461.84601 206.7
[M]- 461.84711 206.7
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.