CID 6482108

1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2,6-dimethyl-piperidine

Structural Information

Molecular Formula
C25H34N4S
SMILES
CC1CCCC(N1CC#CCSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4)C
InChI
InChI=1S/C25H34N4S/c1-20-12-11-13-21(2)28(20)18-9-10-19-30-25-27-26-24(22-14-5-3-6-15-22)29(25)23-16-7-4-8-17-23/h3,5-6,14-15,20-21,23H,4,7-8,11-13,16-19H2,1-2H3
InChIKey
FEBYCVJIQXZPPX-UHFFFAOYSA-N
Compound name
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2,6-dimethylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.25043 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.25771 200.7
[M+Na]+ 445.23965 206.9
[M-H]- 421.24315 202.8
[M+NH4]+ 440.28425 206.0
[M+K]+ 461.21359 196.5
[M+H-H2O]+ 405.24769 182.5
[M+HCOO]- 467.24863 201.8
[M+CH3COO]- 481.26428 204.7
[M+Na-2H]- 443.22510 193.0
[M]+ 422.24988 190.5
[M]- 422.25098 190.5
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.