CID 2746822

448947-81-7

Structural Information

Molecular Formula
C13H8Cl2N4S2
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(S2)C3=NC=CN=C3)Cl
InChI
InChI=1S/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2
InChIKey
BQNXBSYSQXSXPT-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

55
References

163
Patents

353.95676 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.96404 169.0
[M+Na]+ 376.94598 182.1
[M-H]- 352.94948 174.1
[M+NH4]+ 371.99058 181.2
[M+K]+ 392.91992 173.7
[M+H-H2O]+ 336.95402 161.2
[M+HCOO]- 398.95496 171.0
[M+CH3COO]- 412.97061 179.7
[M+Na-2H]- 374.93143 168.4
[M]+ 353.95621 174.7
[M]- 353.95731 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe