CID 2060100

2-(benzylthio)-5-((4-bromobenzyl)thio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C16H13BrN2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN2S3/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(22-16)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey
HSHWJBZOCBGFOY-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.9424 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.94968 155.3
[M+Na]+ 430.93162 170.4
[M-H]- 406.93512 165.1
[M+NH4]+ 425.97622 171.3
[M+K]+ 446.90556 154.7
[M+H-H2O]+ 390.93966 156.4
[M+HCOO]- 452.94060 162.9
[M+CH3COO]- 466.95625 169.0
[M+Na-2H]- 428.91707 158.8
[M]+ 407.94185 176.4
[M]- 407.94295 176.4
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.