CID 3129569

3-((2-oxo-2-(1-piperidinyl)ethyl)thio)-5,6-diphenyl-1,2,4-triazine

Structural Information

Molecular Formula
C22H22N4OS
SMILES
C1CCN(CC1)C(=O)CSC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4OS/c27-19(26-14-8-3-9-15-26)16-28-22-23-20(17-10-4-1-5-11-17)21(24-25-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKey
WOYRTVXSRUZDIM-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

390.15143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.158706 192.6
[M+Na]+ 413.140648 197.6
[M-H]- 389.144154 198.4
[M+NH4]+ 408.185253 197.6
[M+K]+ 429.114588 189.5
[M+H-H2O]+ 373.148690 179.7
[M+HCOO]- 435.149631 201.7
[M+CH3COO]- 449.165281 199.3
[M+Na-2H]- 411.126096 193.5
[M]+ 390.15088142 189.4
[M]- 390.15197858 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.