CID 170989931

Bromoiesol b

Structural Information

Molecular Formula
C18H7Br6IO3
SMILES
C1=CC(=C(C=C1Br)I)OC2=C(C(=C(C=C2OC3=C(C=C(C=C3Br)Br)O)Br)Br)Br
InChI
InChI=1S/C18H7Br6IO3/c19-7-1-2-13(11(25)4-7)27-18-14(6-9(21)15(23)16(18)24)28-17-10(22)3-8(20)5-12(17)26/h1-6,26H
InChIKey
ZHBKCOIQXVKQEB-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-[3,4,5-tribromo-2-(4-bromo-2-iodophenoxy)phenoxy]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.45404 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.46132 184.0
[M+Na]+ 894.44326 191.4
[M-H]- 870.44676 187.0
[M+NH4]+ 889.48786 188.2
[M+K]+ 910.41720 182.7
[M+H-H2O]+ 854.45130 196.4
[M+HCOO]- 916.45224 185.6
[M+CH3COO]- 930.46789 253.4
[M+Na-2H]- 892.42871 180.5
[M]+ 871.45349 203.3
[M]- 871.45459 203.3
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.