CID 1891818

618432-04-5

Structural Information

Molecular Formula
C18H16ClN3OS3
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3
InChI
InChI=1S/C18H16ClN3OS3/c1-12-9-14(19)7-8-15(12)20-16(23)11-25-18-22-21-17(26-18)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKey
SCTRGWKZCUKBPB-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.0144 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02168 188.9
[M+Na]+ 444.00362 198.6
[M-H]- 420.00712 195.7
[M+NH4]+ 439.04822 200.1
[M+K]+ 459.97756 188.6
[M+H-H2O]+ 404.01166 182.3
[M+HCOO]- 466.01260 191.8
[M+CH3COO]- 480.02825 197.8
[M+Na-2H]- 441.98907 187.3
[M]+ 421.01385 193.7
[M]- 421.01495 193.7
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.