CID 22833122

Chembl219937

Structural Information

Molecular Formula
C12H6Br4O3
SMILES
C1=C(C=C(C(=C1O)OC2=C(C(=CC(=C2)Br)Br)O)Br)Br
InChI
InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H
InChIKey
FJIJWARHPUGHGQ-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-(3,5-dibromo-2-hydroxyphenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3
Patents

513.705 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.71228 158.2
[M+Na]+ 536.69422 163.6
[M-H]- 512.69772 162.4
[M+NH4]+ 531.73882 166.8
[M+K]+ 552.66816 151.1
[M+H-H2O]+ 496.70226 175.8
[M+HCOO]- 558.70320 163.0
[M+CH3COO]- 572.71885 238.8
[M+Na-2H]- 534.67967 159.6
[M]+ 513.70445 196.8
[M]- 513.70555 196.8
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