CID 3018194

71617-24-8

Structural Information

Molecular Formula
C19H12Br4O6S
SMILES
C1=CC=C(C(=C1)C(C2=CC(=C(C(=C2)Br)O)Br)(C3=CC(=C(C(=C3)Br)O)Br)O)S(=O)(=O)O
InChI
InChI=1S/C19H12Br4O6S/c20-12-5-9(6-13(21)17(12)24)19(26,10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)30(27,28)29/h1-8,24-26H,(H,27,28,29)
InChIKey
MKXKLZXWKMTVLR-UHFFFAOYSA-N
Compound name
2-[bis(3,5-dibromo-4-hydroxyphenyl)-hydroxymethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.7088 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.71608 176.8
[M+Na]+ 706.69802 180.4
[M-H]- 682.70152 180.6
[M+NH4]+ 701.74262 182.2
[M+K]+ 722.67196 168.3
[M+H-H2O]+ 666.70606 193.5
[M+HCOO]- 728.70700 177.2
[M+CH3COO]- 742.72265 246.4
[M+Na-2H]- 704.68347 176.8
[M]+ 683.70825 214.6
[M]- 683.70935 214.6
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.