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]+ 391.15871 192.6
[M+Na]+ 413.14065 197.6
[M-H]- 389.14415 198.4
[M+NH4]+ 408.18525 197.6
[M+K]+ 429.11459 189.5
[M+H-H2O]+ 373.14869 179.7
[M+HCOO]- 435.14963 201.7
[M+CH3COO]- 449.16528 199.3
[M+Na-2H]- 411.12610 193.5
[M]+ 390.15088 189.4
[M]- 390.15198 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.