CID 6415995

400864-15-5

Structural Information

Molecular Formula
C24H16ClF3N4OS
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C4=CC=CC=C4
InChI
InChI=1S/C24H16ClF3N4OS/c25-18-12-11-17(24(26,27)28)13-19(18)29-20(33)14-34-23-30-21(15-7-3-1-4-8-15)22(31-32-23)16-9-5-2-6-10-16/h1-13H,14H2,(H,29,33)
InChIKey
OVBRPOUWNZKHKQ-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-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

500.06854 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.07582 212.3
[M+Na]+ 523.05776 221.3
[M-H]- 499.06126 217.0
[M+NH4]+ 518.10236 215.6
[M+K]+ 539.03170 210.5
[M+H-H2O]+ 483.06580 197.7
[M+HCOO]- 545.06674 217.9
[M+CH3COO]- 559.08239 218.6
[M+Na-2H]- 521.04321 213.5
[M]+ 500.06799 212.8
[M]- 500.06909 212.8
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.