CID 2063964

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

Structural Information

Molecular Formula
C16H12Cl2N2S3
SMILES
C1=CC(=CC=C1CSC2=NSC(=N2)SCC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKey
BZFSLWNLOURZHS-UHFFFAOYSA-N
Compound name
3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

397.95398 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.96126 179.3
[M+Na]+ 420.94320 191.3
[M-H]- 396.94670 186.2
[M+NH4]+ 415.98780 192.6
[M+K]+ 436.91714 181.3
[M+H-H2O]+ 380.95124 173.8
[M+HCOO]- 442.95218 178.0
[M+CH3COO]- 456.96783 189.2
[M+Na-2H]- 418.92865 177.1
[M]+ 397.95343 184.8
[M]- 397.95453 184.8
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

patents stripe