CID 5275478

4-cyclohexyl-3-[1-(4-methylphenoxy)ethyl]-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H23N3OS
SMILES
CC1=CC=C(C=C1)OC(C)C2=NNC(=S)N2C3CCCCC3
InChI
InChI=1S/C17H23N3OS/c1-12-8-10-15(11-9-12)21-13(2)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3,(H,19,22)
InChIKey
QTTICZVBLMERBO-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-[1-(4-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.1562 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16348 174.9
[M+Na]+ 340.14542 181.4
[M-H]- 316.14892 179.2
[M+NH4]+ 335.19002 187.0
[M+K]+ 356.11936 175.3
[M+H-H2O]+ 300.15346 165.9
[M+HCOO]- 362.15440 185.4
[M+CH3COO]- 376.17005 184.0
[M+Na-2H]- 338.13087 171.6
[M]+ 317.15565 172.6
[M]- 317.15675 172.6
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

No patent data available for this compound.