CID 696377

Cobaltous 4-cyclohexyl-5-phenyl-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H17N3S
SMILES
C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
InChI
InChI=1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18)
InChIKey
VTLLUDFHDJESNU-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

259.11432 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12160 158.6
[M+Na]+ 282.10354 166.2
[M-H]- 258.10704 162.9
[M+NH4]+ 277.14814 172.9
[M+K]+ 298.07748 159.7
[M+H-H2O]+ 242.11158 149.8
[M+HCOO]- 304.11252 170.9
[M+CH3COO]- 318.12817 168.9
[M+Na-2H]- 280.08899 158.2
[M]+ 259.11377 154.0
[M]- 259.11487 154.0
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