CID 6482111

4-cyclohexyl-3-methylsulfanyl-5-phenyl-1,2,4-triazole

Structural Information

Molecular Formula
C15H19N3S
SMILES
CSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C15H19N3S/c1-19-15-17-16-14(12-8-4-2-5-9-12)18(15)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKey
ZVWVWXUAJCKOOF-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-methylsulfanyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.12997 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13725 162.8
[M+Na]+ 296.11919 170.1
[M-H]- 272.12269 168.2
[M+NH4]+ 291.16379 177.2
[M+K]+ 312.09313 164.9
[M+H-H2O]+ 256.12723 153.3
[M+HCOO]- 318.12817 176.1
[M+CH3COO]- 332.14382 173.3
[M+Na-2H]- 294.10464 162.3
[M]+ 273.12942 160.9
[M]- 273.13052 160.9
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.