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]+ 379.15871 190.4
[M+Na]+ 401.14065 196.8
[M-H]- 377.14415 196.9
[M+NH4]+ 396.18525 198.5
[M+K]+ 417.11459 190.4
[M+H-H2O]+ 361.14869 178.6
[M+HCOO]- 423.14963 205.5
[M+CH3COO]- 437.16528 199.1
[M+Na-2H]- 399.12610 192.3
[M]+ 378.15088 193.9
[M]- 378.15198 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.