CID 1600658

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

Structural Information

Molecular Formula
C16H13ClN2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN2S3/c17-14-8-4-7-13(9-14)11-21-16-19-18-15(22-16)20-10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKey
SPXQVFVOXLDEGB-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.99295 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00023 173.9
[M+Na]+ 386.98217 185.5
[M-H]- 362.98567 181.0
[M+NH4]+ 382.02677 187.9
[M+K]+ 402.95611 175.9
[M+H-H2O]+ 346.99021 167.7
[M+HCOO]- 408.99115 177.5
[M+CH3COO]- 423.00680 184.4
[M+Na-2H]- 384.96762 172.9
[M]+ 363.99240 178.4
[M]- 363.99350 178.4
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.