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]+ 402.07631 187.4
[M+Na]+ 424.05825 196.5
[M-H]- 400.06175 193.8
[M+NH4]+ 419.10285 198.5
[M+K]+ 440.03219 187.0
[M+H-H2O]+ 384.06629 179.9
[M+HCOO]- 446.06723 194.4
[M+CH3COO]- 460.08288 196.3
[M+Na-2H]- 422.04370 185.8
[M]+ 401.06848 190.8
[M]- 401.06958 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.