CID 6482106

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

Structural Information

Molecular Formula
C22H28N4OS
SMILES
C1CCC(CC1)N2C(=NN=C2SCC#CCN3CCOCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H28N4OS/c1-3-9-19(10-4-1)21-23-24-22(26(21)20-11-5-2-6-12-20)28-18-8-7-13-25-14-16-27-17-15-25/h1,3-4,9-10,20H,2,5-6,11-18H2
InChIKey
FXUCDPWSLAFZQL-UHFFFAOYSA-N
Compound name
4-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1984 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20568 188.9
[M+Na]+ 419.18762 194.8
[M-H]- 395.19112 191.0
[M+NH4]+ 414.23222 193.4
[M+K]+ 435.16156 186.6
[M+H-H2O]+ 379.19566 170.6
[M+HCOO]- 441.19660 190.4
[M+CH3COO]- 455.21225 193.5
[M+Na-2H]- 417.17307 184.2
[M]+ 396.19785 178.6
[M]- 396.19895 178.6
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.