CID 281439

S-(2-(4-bromophenyl)-2-oxoethyl) 4-methylbenzenesulfonothioate

Structural Information

Molecular Formula
C15H13BrO3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H13BrO3S2/c1-11-2-8-14(9-3-11)21(18,19)20-10-15(17)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3
InChIKey
LZHHYIPJKICXTM-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(4-methylphenyl)sulfonylsulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.94894 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.95622 161.3
[M+Na]+ 406.93816 173.3
[M-H]- 382.94166 170.5
[M+NH4]+ 401.98276 177.8
[M+K]+ 422.91210 159.4
[M+H-H2O]+ 366.94620 161.1
[M+HCOO]- 428.94714 171.9
[M+CH3COO]- 442.96279 208.9
[M+Na-2H]- 404.92361 165.5
[M]+ 383.94839 183.8
[M]- 383.94949 183.8
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.