CID 1991593

681006-56-4

Structural Information

Molecular Formula
C17H15ClN2OS3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC=CC=C3Cl
InChI
InChI=1S/C17H15ClN2OS3/c1-21-14-8-6-12(7-9-14)10-22-16-19-20-17(24-16)23-11-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3
InChIKey
AIJOHVMJEJGVQY-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0035 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.01078 181.7
[M+Na]+ 416.99272 193.1
[M-H]- 392.99622 188.9
[M+NH4]+ 412.03732 194.6
[M+K]+ 432.96666 183.7
[M+H-H2O]+ 377.00076 175.4
[M+HCOO]- 439.00170 185.1
[M+CH3COO]- 453.01735 191.7
[M+Na-2H]- 414.97817 180.0
[M]+ 394.00295 188.1
[M]- 394.00405 188.1
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.