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
2
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 180.2
[M+Na]+ 734.72932 183.8
[M-H]- 710.73282 183.9
[M+NH4]+ 729.77392 185.2
[M+K]+ 750.70326 171.6
[M+H-H2O]+ 694.73736 196.4
[M+HCOO]- 756.73830 180.1
[M+CH3COO]- 770.75395 249.1
[M+Na-2H]- 732.71477 179.2
[M]+ 711.73955 218.1
[M]- 711.74065 218.1
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.