CID 3006482

Nsc724040

Structural Information

Molecular Formula
C17H12ClN5OS
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=NN(C=C3O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H12ClN5OS/c18-11-6-8-12(9-7-11)22-10-14(24)15(21-22)16-19-20-17(25)23(16)13-4-2-1-3-5-13/h1-10,24H,(H,20,25)
InChIKey
CEINKXAFWDLUCW-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0451 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05238 182.2
[M+Na]+ 392.03432 196.4
[M-H]- 368.03782 188.9
[M+NH4]+ 387.07892 192.1
[M+K]+ 408.00826 186.6
[M+H-H2O]+ 352.04236 173.1
[M+HCOO]- 414.04330 192.7
[M+CH3COO]- 428.05895 192.8
[M+Na-2H]- 390.01977 180.2
[M]+ 369.04455 186.3
[M]- 369.04565 186.3
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.