CID 2803057

260409-96-9

Structural Information

Molecular Formula
C20H12Br2N2O2S3
SMILES
C1=CC(=CC=C1C(=O)CSC2=C(C(=NS2)SCC(=O)C3=CC=C(C=C3)Br)C#N)Br
InChI
InChI=1S/C20H12Br2N2O2S3/c21-14-5-1-12(2-6-14)17(25)10-27-19-16(9-23)20(29-24-19)28-11-18(26)13-3-7-15(22)8-4-13/h1-8H,10-11H2
InChIKey
GADCHCRRULADMF-UHFFFAOYSA-N
Compound name
3,5-bis[[2-(4-bromophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.8428 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.850076 165.6
[M+Na]+ 588.832018 179.9
[M-H]- 564.835524 173.1
[M+NH4]+ 583.876623 177.0
[M+K]+ 604.805958 162.0
[M+H-H2O]+ 548.840060 168.2
[M+HCOO]- 610.841001 170.8
[M+CH3COO]- 624.856651 176.1
[M+Na-2H]- 586.817466 167.9
[M]+ 565.84225142 194.6
[M]- 565.84334858 194.6
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.