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

120
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

literature stripe

Patent stripe

patents stripe