CID 1632889

2-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-n-(2,4,6-trimethylphenyl)acetamide

Structural Information

Molecular Formula
C20H20ClN3OS3
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C20H20ClN3OS3/c1-12-8-13(2)18(14(3)9-12)22-17(25)11-27-20-24-23-19(28-20)26-10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3,(H,22,25)
InChIKey
ZZWOQXZUOZMLMN-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.04572 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.052996 197.2
[M+Na]+ 472.034938 207.3
[M-H]- 448.038444 204.2
[M+NH4]+ 467.079543 207.7
[M+K]+ 488.008878 196.9
[M+H-H2O]+ 432.042980 190.5
[M+HCOO]- 494.043921 199.2
[M+CH3COO]- 508.059571 205.7
[M+Na-2H]- 470.020386 193.6
[M]+ 449.04517142 203.4
[M]- 449.04626858 203.4
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.