CID 1870439

2-((4-bromobenzyl)sulfanyl)-5-((4-chlorobenzyl)sulfanyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C16H12BrClN2S3
SMILES
C1=CC(=CC=C1CSC2=NN=C(S2)SCC3=CC=C(C=C3)Br)Cl
InChI
InChI=1S/C16H12BrClN2S3/c17-13-5-1-11(2-6-13)9-21-15-19-20-16(23-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKey
LLEJJCRFGVZGNL-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.90344 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.91072 160.2
[M+Na]+ 464.89266 176.4
[M-H]- 440.89616 170.4
[M+NH4]+ 459.93726 176.1
[M+K]+ 480.86660 159.7
[M+H-H2O]+ 424.90070 162.0
[M+HCOO]- 486.90164 163.5
[M+CH3COO]- 500.91729 173.9
[M+Na-2H]- 462.87811 162.9
[M]+ 441.90289 183.2
[M]- 441.90399 183.2
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.