CID 45273079

Chembl558681

Structural Information

Molecular Formula
C12H5Br5O3
SMILES
C1=C(C=C(C(=C1OC2=C(C(=CC(=C2Br)Br)Br)O)O)Br)Br
InChI
InChI=1S/C12H5Br5O3/c13-4-1-6(15)10(18)8(2-4)20-12-9(17)5(14)3-7(16)11(12)19/h1-3,18-19H
InChIKey
QJOJMIGBIPHDPW-UHFFFAOYSA-N
Compound name
3,4,6-tribromo-2-(3,5-dibromo-2-hydroxyphenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

591.61554 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.62282 170.5
[M+Na]+ 614.60476 176.8
[M-H]- 590.60826 173.9
[M+NH4]+ 609.64936 176.8
[M+K]+ 630.57870 166.0
[M+H-H2O]+ 574.61280 187.3
[M+HCOO]- 636.61374 173.2
[M+CH3COO]- 650.62939 247.2
[M+Na-2H]- 612.59021 169.7
[M]+ 591.61499 200.8
[M]- 591.61609 200.8
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

No patent data available for this compound.