CID 281440

31377-95-4

Structural Information

Molecular Formula
C23H18Br2O4S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC(C(=O)C2=CC=C(C=C2)Br)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C23H18Br2O4S3/c1-15-2-12-20(13-3-15)32(28,29)31-23(22(27)17-6-10-19(25)11-7-17)30-14-21(26)16-4-8-18(24)9-5-16/h2-13,23H,14H2,1H3
InChIKey
MVCWXKQXAMOXOQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-(4-methylphenyl)sulfonylsulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.8734 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.88068 168.9
[M+Na]+ 634.86262 177.6
[M-H]- 610.86612 178.5
[M+NH4]+ 629.90722 178.4
[M+K]+ 650.83656 160.1
[M+H-H2O]+ 594.87066 176.6
[M+HCOO]- 656.87160 170.3
[M+CH3COO]- 670.88725 241.6
[M+Na-2H]- 632.84807 173.8
[M]+ 611.87285 204.3
[M]- 611.87395 204.3
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.