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]+ 566.85008 165.6
[M+Na]+ 588.83202 179.9
[M-H]- 564.83552 173.1
[M+NH4]+ 583.87662 177.0
[M+K]+ 604.80596 162.0
[M+H-H2O]+ 548.84006 168.2
[M+HCOO]- 610.84100 170.8
[M+CH3COO]- 624.85665 176.1
[M+Na-2H]- 586.81747 167.9
[M]+ 565.84225 194.6
[M]- 565.84335 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.