CID 3084766

4,4'-(3h-2,1-benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) s,s-dioxide

Structural Information

Molecular Formula
C23H24Br2O5S
SMILES
C[C@H]1[C@H](C=C([C@@H]([C@@H]1Br)O)C)[C@@]2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C)O)Br)C
InChI
InChI=1S/C23H24Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,13,16,19,21,26-27H,1-4H3/t13-,16-,19+,21-,23-/m0/s1
InChIKey
JHWIBPVPGLHJHA-RMFGFXDFSA-N
Compound name
2-bromo-4-[(3S)-3-[(1S,4S,5R,6S)-5-bromo-4-hydroxy-3,6-dimethylcyclohex-2-en-1-yl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

569.9711 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.97838 192.5
[M+Na]+ 592.96032 187.6
[M+NH4]+ 588.00492 194.9
[M+K]+ 608.93426 191.8
[M-H]- 568.96382 195.0
[M+Na-2H]- 590.94577 193.4
[M]+ 569.97055 192.0
[M]- 569.97165 192.0
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

patents stripe