CID 3745259

2-((4-chlorobenzyl)thio)-5-((2,6-dichlorobenzyl)thio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C16H11Cl3N2S3
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl3N2S3/c17-11-6-4-10(5-7-11)8-22-15-20-21-16(24-15)23-9-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2
InChIKey
VVDSSBUGPMUMBK-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.915 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.92228 184.4
[M+Na]+ 454.90422 196.3
[M-H]- 430.90772 190.6
[M+NH4]+ 449.94882 196.6
[M+K]+ 470.87816 186.7
[M+H-H2O]+ 414.91226 179.6
[M+HCOO]- 476.91320 178.0
[M+CH3COO]- 490.92885 193.3
[M+Na-2H]- 452.88967 180.8
[M]+ 431.91445 190.0
[M]- 431.91555 190.0
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.