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

31
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 187.4
[M+Na]+ 592.96032 198.7
[M-H]- 568.96382 198.5
[M+NH4]+ 588.00492 202.1
[M+K]+ 608.93426 184.9
[M+H-H2O]+ 552.96836 196.8
[M+HCOO]- 614.96930 193.6
[M+CH3COO]- 628.98495 198.9
[M+Na-2H]- 590.94577 188.7
[M]+ 569.97055 225.5
[M]- 569.97165 225.5
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