CID 3009539

1,3,4-thiadiazole, 2-[[(2-chloro-4-fluorophenyl)methyl]thio]-5-(5-nitro-2-furanyl)-

Structural Information

Molecular Formula
C13H7ClFN3O3S2
SMILES
C1=CC(=C(C=C1F)Cl)CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H7ClFN3O3S2/c14-9-5-8(15)2-1-7(9)6-22-13-17-16-12(23-13)10-3-4-11(21-10)18(19)20/h1-5H,6H2
InChIKey
GOYOFSVXBHGEBB-UHFFFAOYSA-N
Compound name
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.96014 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.96742 177.1
[M+Na]+ 393.94936 188.6
[M-H]- 369.95286 185.7
[M+NH4]+ 388.99396 190.1
[M+K]+ 409.92330 179.1
[M+H-H2O]+ 353.95740 174.5
[M+HCOO]- 415.95834 188.0
[M+CH3COO]- 429.97399 202.8
[M+Na-2H]- 391.93481 177.6
[M]+ 370.95959 182.4
[M]- 370.96069 182.4
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.