CID 1543093

2-((5-(benzylthio)-1,3,4-thiadiazol-2-yl)thio)-n-(2-isopropylphenyl)acetamide

Structural Information

Molecular Formula
C20H21N3OS3
SMILES
CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3
InChI
InChI=1S/C20H21N3OS3/c1-14(2)16-10-6-7-11-17(16)21-18(24)13-26-20-23-22-19(27-20)25-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)
InChIKey
AEXDKPGEZYICBJ-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0847 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09198 191.0
[M+Na]+ 438.07392 198.4
[M-H]- 414.07742 197.0
[M+NH4]+ 433.11852 201.2
[M+K]+ 454.04786 189.4
[M+H-H2O]+ 398.08196 183.2
[M+HCOO]- 460.08290 196.7
[M+CH3COO]- 474.09855 199.0
[M+Na-2H]- 436.05937 189.0
[M]+ 415.08415 193.8
[M]- 415.08525 193.8
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.