CID 6402754

332393-80-3

Structural Information

Molecular Formula
C21H22N4OS
SMILES
CCN(CC)C(=O)CSC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22N4OS/c1-3-25(4-2)18(26)15-27-21-22-19(16-11-7-5-8-12-16)20(23-24-21)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKey
VAIOYBGCRKQGIK-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

378.15143 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.158706 190.4
[M+Na]+ 401.140648 196.8
[M-H]- 377.144154 196.9
[M+NH4]+ 396.185253 198.5
[M+K]+ 417.114588 190.4
[M+H-H2O]+ 361.148690 178.6
[M+HCOO]- 423.149631 205.5
[M+CH3COO]- 437.165281 199.1
[M+Na-2H]- 399.126096 192.3
[M]+ 378.15088142 193.9
[M]- 378.15197858 193.9
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.