CID 16077323

Chembl224993

Structural Information

Molecular Formula
C19H18Br2O6S2
SMILES
COC1=C(C=C(C=C1)Br)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=C(C=CC(=C2)Br)OC
InChI
InChI=1S/C19H18Br2O6S2/c1-26-18-5-3-16(20)11-14(18)7-9-28(22,23)13-29(24,25)10-8-15-12-17(21)4-6-19(15)27-2/h3-12H,13H2,1-2H3/b9-7+,10-8+
InChIKey
UBKAHCQOBKANOO-FIFLTTCUSA-N
Compound name
4-bromo-2-[(E)-2-[[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.8912 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.89848 170.4
[M+Na]+ 586.88042 181.0
[M-H]- 562.88392 179.0
[M+NH4]+ 581.92502 181.8
[M+K]+ 602.85436 163.2
[M+H-H2O]+ 546.88846 177.4
[M+HCOO]- 608.88940 177.1
[M+CH3COO]- 622.90505 233.8
[M+Na-2H]- 584.86587 176.0
[M]+ 563.89065 209.8
[M]- 563.89175 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.