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]+ 450.05300 197.2
[M+Na]+ 472.03494 207.3
[M-H]- 448.03844 204.2
[M+NH4]+ 467.07954 207.7
[M+K]+ 488.00888 196.9
[M+H-H2O]+ 432.04298 190.5
[M+HCOO]- 494.04392 199.2
[M+CH3COO]- 508.05957 205.7
[M+Na-2H]- 470.02039 193.6
[M]+ 449.04517 203.4
[M]- 449.04627 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.