CID 764372

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

Structural Information

Molecular Formula
C15H18ClN3OS
SMILES
C1CCC(CC1)N2C(=NNC2=S)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H18ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,21)
InChIKey
CENBNVWUXGWPJQ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

323.0859 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09318 172.7
[M+Na]+ 346.07512 181.0
[M-H]- 322.07862 177.0
[M+NH4]+ 341.11972 185.4
[M+K]+ 362.04906 173.5
[M+H-H2O]+ 306.08316 164.0
[M+HCOO]- 368.08410 180.1
[M+CH3COO]- 382.09975 182.2
[M+Na-2H]- 344.06057 170.7
[M]+ 323.08535 172.0
[M]- 323.08645 172.0
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.