CID 3006483

Nsc725025

Structural Information

Molecular Formula
C17H11ClFN5OS
SMILES
C1=CC(=CC=C1N2C(=NNC2=S)C3=NN(C=C3O)C4=CC=C(C=C4)Cl)F
InChI
InChI=1S/C17H11ClFN5OS/c18-10-1-5-12(6-2-10)23-9-14(25)15(22-23)16-20-21-17(26)24(16)13-7-3-11(19)4-8-13/h1-9,25H,(H,21,26)
InChIKey
CTKFLBHGJICZDI-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.03568 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04296 184.4
[M+Na]+ 410.02490 199.4
[M-H]- 386.02840 190.1
[M+NH4]+ 405.06950 193.8
[M+K]+ 425.99884 189.1
[M+H-H2O]+ 370.03294 174.6
[M+HCOO]- 432.03388 193.9
[M+CH3COO]- 446.04953 194.8
[M+Na-2H]- 408.01035 181.2
[M]+ 387.03513 188.2
[M]- 387.03623 188.2
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.