CID 6410220

2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)-n-(4-nitrophenyl)acetamide

Structural Information

Molecular Formula
C23H17N5O3S
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C23H17N5O3S/c29-20(24-18-11-13-19(14-12-18)28(30)31)15-32-23-25-21(16-7-3-1-4-8-16)22(26-27-23)17-9-5-2-6-10-17/h1-14H,15H2,(H,24,29)
InChIKey
MKYLSMIUVLZVOY-UHFFFAOYSA-N
Compound name
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.10522 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11250 200.1
[M+Na]+ 466.09444 204.3
[M-H]- 442.09794 208.4
[M+NH4]+ 461.13904 202.9
[M+K]+ 482.06838 192.3
[M+H-H2O]+ 426.10248 191.3
[M+HCOO]- 488.10342 215.8
[M+CH3COO]- 502.11907 223.7
[M+Na-2H]- 464.07989 206.4
[M]+ 443.10467 198.4
[M]- 443.10577 198.4
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.