CID 90257

23778-59-8

Structural Information

Molecular Formula
C21H16Br4O6S
SMILES
CC1=C(C(=C(C=C1C(C2=CC=CC=C2S(=O)(=O)O)(C3=CC(=C(C(=C3C)Br)O)Br)O)Br)O)Br
InChI
InChI=1S/C21H16Br4O6S/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2/h3-8,26-28H,1-2H3,(H,29,30,31)
InChIKey
ROLZRPVMBQFMKB-UHFFFAOYSA-N
Compound name
2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-hydroxymethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.7401 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.74738 171.5
[M+Na]+ 734.72932 166.6
[M+NH4]+ 729.77392 172.1
[M+K]+ 750.70326 172.5
[M-H]- 710.73282 173.4
[M+Na-2H]- 732.71477 172.3
[M]+ 711.73955 171.9
[M]- 711.74065 171.9
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.