CID 6407346

N-(2,3-dimethylphenyl)-2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)acetamide

Structural Information

Molecular Formula
C25H22N4OS
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C25H22N4OS/c1-17-10-9-15-21(18(17)2)26-22(30)16-31-25-27-23(19-11-5-3-6-12-19)24(28-29-25)20-13-7-4-8-14-20/h3-15H,16H2,1-2H3,(H,26,30)
InChIKey
JKBJKRKKFFXXIA-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.15143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15871 203.7
[M+Na]+ 449.14065 211.2
[M-H]- 425.14415 212.2
[M+NH4]+ 444.18525 209.0
[M+K]+ 465.11459 202.1
[M+H-H2O]+ 409.14869 191.1
[M+HCOO]- 471.14963 218.1
[M+CH3COO]- 485.16528 211.5
[M+Na-2H]- 447.12610 205.4
[M]+ 426.15088 205.3
[M]- 426.15198 205.3
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.