CID 696387

4-cyclohexyl-5-(2,4-dichlorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H15Cl2N3S
SMILES
C1CCC(CC1)N2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H15Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,18,20)
InChIKey
JHVHAIVKQSTEDZ-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

327.03638 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04366 172.5
[M+Na]+ 350.02560 187.7
[M+NH4]+ 345.07020 181.2
[M+K]+ 365.99954 178.3
[M-H]- 326.02910 176.8
[M+Na-2H]- 348.01105 179.6
[M]+ 327.03583 176.9
[M]- 327.03693 176.9
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

patents stripe