CID 1543092

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

Structural Information

Molecular Formula
C19H19N3OS3
SMILES
CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3)C
InChI
InChI=1S/C19H19N3OS3/c1-13-8-14(2)10-16(9-13)20-17(23)12-25-19-22-21-18(26-19)24-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKey
DZXCIOCOMNEIJG-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06903 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.076306 187.4
[M+Na]+ 424.058248 196.5
[M-H]- 400.061754 193.8
[M+NH4]+ 419.102853 198.5
[M+K]+ 440.032188 187.0
[M+H-H2O]+ 384.066290 179.9
[M+HCOO]- 446.067231 194.4
[M+CH3COO]- 460.082881 196.3
[M+Na-2H]- 422.043696 185.8
[M]+ 401.06848142 190.8
[M]- 401.06957858 190.8
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.