CID 3006484

Nsc725024

Structural Information

Molecular Formula
C17H18ClN5OS
SMILES
C1CCC(CC1)N2C(=NNC2=S)C3=NN(C=C3O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H18ClN5OS/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/h6-10,13,24H,1-5H2,(H,20,25)
InChIKey
FXJLBRYUEUROOC-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.09207 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09935 185.5
[M+Na]+ 398.08129 196.6
[M-H]- 374.08479 190.9
[M+NH4]+ 393.12589 194.9
[M+K]+ 414.05523 187.6
[M+H-H2O]+ 358.08933 176.1
[M+HCOO]- 420.09027 191.9
[M+CH3COO]- 434.10592 194.5
[M+Na-2H]- 396.06674 180.6
[M]+ 375.09152 185.6
[M]- 375.09262 185.6
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.