CID 6482113

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

Structural Information

Molecular Formula
C17H23N3S
SMILES
CC(C)SC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C17H23N3S/c1-13(2)21-17-19-18-16(14-9-5-3-6-10-14)20(17)15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3
InChIKey
PQNVSQNCCUVTNW-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.16125 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16853 171.3
[M+Na]+ 324.15047 177.4
[M-H]- 300.15397 176.6
[M+NH4]+ 319.19507 184.6
[M+K]+ 340.12441 172.2
[M+H-H2O]+ 284.15851 161.7
[M+HCOO]- 346.15945 183.0
[M+CH3COO]- 360.17510 180.9
[M+Na-2H]- 322.13592 168.9
[M]+ 301.16070 169.6
[M]- 301.16180 169.6
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.