CID 661784

77712-56-2

Structural Information

Molecular Formula
C15H9ClN4S
SMILES
C1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H9ClN4S/c16-12-8-6-11(7-9-12)14-19-20-13(17-18-15(20)21-14)10-4-2-1-3-5-10/h1-9H
InChIKey
XZFSXQUAXGRWDI-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

312.02365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03093 166.2
[M+Na]+ 335.01287 184.5
[M+NH4]+ 330.05747 175.8
[M+K]+ 350.98681 176.6
[M-H]- 311.01637 171.8
[M+Na-2H]- 332.99832 176.9
[M]+ 312.02310 171.4
[M]- 312.02420 171.4
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.