CID 750832

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

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
COC1=C(C=C(C=C1)C2=NNC(=S)N2C3CCCCC3)OC
InChI
InChI=1S/C16H21N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,22)
InChIKey
OIASDNHOAPSECT-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

319.13544 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.142716 174.4
[M+Na]+ 342.124658 182.3
[M-H]- 318.128164 179.1
[M+NH4]+ 337.169263 186.6
[M+K]+ 358.098598 176.4
[M+H-H2O]+ 302.132700 165.4
[M+HCOO]- 364.133641 186.3
[M+CH3COO]- 378.149291 184.1
[M+Na-2H]- 340.110106 171.9
[M]+ 319.13489142 174.0
[M]- 319.13598858 174.0
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

patents stripe