CID 484000

3-(4-cyano-1,3-diphenyl-1h-pyrazol-5-ylthio)methyl-5-phenacylthio-4-phenyl-s-triazole

Structural Information

Molecular Formula
C33H24N6OS2
SMILES
C1=CC=C(C=C1)C2=NN(C(=C2C#N)SCC3=NN=C(N3C4=CC=CC=C4)SCC(=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C33H24N6OS2/c34-21-28-31(25-15-7-2-8-16-25)37-39(27-19-11-4-12-20-27)32(28)41-23-30-35-36-33(38(30)26-17-9-3-10-18-26)42-22-29(40)24-13-5-1-6-14-24/h1-20H,22-23H2
InChIKey
IFKVXELTNRDVAA-UHFFFAOYSA-N
Compound name
5-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1453 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.15258 240.7
[M+Na]+ 607.13452 252.6
[M-H]- 583.13802 249.2
[M+NH4]+ 602.17912 240.5
[M+K]+ 623.10846 239.6
[M+H-H2O]+ 567.14256 222.7
[M+HCOO]- 629.14350 246.4
[M+CH3COO]- 643.15915 244.5
[M+Na-2H]- 605.11997 234.4
[M]+ 584.14475 239.5
[M]- 584.14585 239.5
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.