CID 16075338

3-(1,3-diphenylpyrazol-4-yl)-5h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione

Structural Information

Molecular Formula
C18H12N6S2
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C3=NN=C4N3NC(=S)S4)C5=CC=CC=C5
InChI
InChI=1S/C18H12N6S2/c25-18-22-24-16(19-20-17(24)26-18)14-11-23(13-9-5-2-6-10-13)21-15(14)12-7-3-1-4-8-12/h1-11H,(H,22,25)
InChIKey
VXFUJSFTHZRUGA-UHFFFAOYSA-N
Compound name
3-(1,3-diphenylpyrazol-4-yl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0565 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06378 181.3
[M+Na]+ 399.04572 198.7
[M-H]- 375.04922 190.6
[M+NH4]+ 394.09032 193.6
[M+K]+ 415.01966 189.7
[M+H-H2O]+ 359.05376 175.3
[M+HCOO]- 421.05470 194.6
[M+CH3COO]- 435.07035 193.3
[M+Na-2H]- 397.03117 178.9
[M]+ 376.05595 187.7
[M]- 376.05705 187.7
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.