CID 5275477

4-cyclohexyl-3-(1-phenoxyethyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H21N3OS
SMILES
CC(C1=NNC(=S)N1C2CCCCC2)OC3=CC=CC=C3
InChI
InChI=1S/C16H21N3OS/c1-12(20-14-10-6-3-7-11-14)15-17-18-16(21)19(15)13-8-4-2-5-9-13/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,21)
InChIKey
KCHAOWOOTPXPRJ-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.14053 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.14781 170.3
[M+Na]+ 326.12975 176.4
[M-H]- 302.13325 174.4
[M+NH4]+ 321.17435 182.6
[M+K]+ 342.10369 170.6
[M+H-H2O]+ 286.13779 161.2
[M+HCOO]- 348.13873 181.2
[M+CH3COO]- 362.15438 179.5
[M+Na-2H]- 324.11520 168.2
[M]+ 303.13998 167.2
[M]- 303.14108 167.2
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.