CID 3002072

Chembl2261721

Structural Information

Molecular Formula
C13H8ClN3O3S2
SMILES
C1=CC(=CC=C1CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN3O3S2/c14-9-3-1-8(2-4-9)7-21-13-16-15-12(22-13)10-5-6-11(20-10)17(18)19/h1-6H,7H2
InChIKey
GLZYBJDGQSTIRD-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.96957 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.97685 176.0
[M+Na]+ 375.95879 186.9
[M-H]- 351.96229 185.8
[M+NH4]+ 371.00339 189.6
[M+K]+ 391.93273 177.8
[M+H-H2O]+ 335.96683 174.2
[M+HCOO]- 397.96777 188.0
[M+CH3COO]- 411.98342 199.1
[M+Na-2H]- 373.94424 177.5
[M]+ 352.96902 181.8
[M]- 352.97012 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.