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 171.9
[M+Na]+ 350.02560 181.7
[M-H]- 326.02910 175.8
[M+NH4]+ 345.07020 185.1
[M+K]+ 365.99954 173.1
[M+H-H2O]+ 310.03364 163.8
[M+HCOO]- 372.03458 174.1
[M+CH3COO]- 386.05023 181.4
[M+Na-2H]- 348.01105 168.7
[M]+ 327.03583 170.8
[M]- 327.03693 170.8
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