CID 1889270

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

Structural Information

Molecular Formula
C18H17ClN2S3
SMILES
CC1=CC(=C(C=C1)C)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN2S3/c1-12-3-4-13(2)15(9-12)11-23-18-21-20-17(24-18)22-10-14-5-7-16(19)8-6-14/h3-9H,10-11H2,1-2H3
InChIKey
VTTNMUCEOROUOH-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.02423 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03151 182.2
[M+Na]+ 415.01345 194.1
[M-H]- 391.01695 189.4
[M+NH4]+ 410.05805 195.5
[M+K]+ 430.98739 184.0
[M+H-H2O]+ 375.02149 175.9
[M+HCOO]- 437.02243 184.9
[M+CH3COO]- 451.03808 192.3
[M+Na-2H]- 412.99890 179.1
[M]+ 392.02368 187.9
[M]- 392.02478 187.9
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.