CID 6482107

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

Structural Information

Molecular Formula
C24H32N4S
SMILES
CC1CCCCN1CC#CCSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C24H32N4S/c1-20-12-8-9-17-27(20)18-10-11-19-29-24-26-25-23(21-13-4-2-5-14-21)28(24)22-15-6-3-7-16-22/h2,4-5,13-14,20,22H,3,6-9,12,15-19H2,1H3
InChIKey
PRROJVAZMCPDAO-UHFFFAOYSA-N
Compound name
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23477 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24205 196.4
[M+Na]+ 431.22399 202.3
[M-H]- 407.22749 198.2
[M+NH4]+ 426.26859 202.0
[M+K]+ 447.19793 192.0
[M+H-H2O]+ 391.23203 178.1
[M+HCOO]- 453.23297 197.8
[M+CH3COO]- 467.24862 200.5
[M+Na-2H]- 429.20944 189.7
[M]+ 408.23422 185.5
[M]- 408.23532 185.5
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.