CID 3852404

2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(3-methylphenyl)acetamide

Structural Information

Molecular Formula
C23H18F3N3OS
SMILES
CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=CC(=C3)C
InChI
InChI=1S/C23H18F3N3OS/c1-14-6-8-16(9-7-14)20-11-19(23(24,25)26)18(12-27)22(29-20)31-13-21(30)28-17-5-3-4-15(2)10-17/h3-11H,13H2,1-2H3,(H,28,30)
InChIKey
BWFYLNNXSIZSPZ-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.11227 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11955 208.6
[M+Na]+ 464.10149 218.5
[M-H]- 440.10499 211.3
[M+NH4]+ 459.14609 215.5
[M+K]+ 480.07543 209.8
[M+H-H2O]+ 424.10953 190.0
[M+HCOO]- 486.11047 217.1
[M+CH3COO]- 500.12612 238.7
[M+Na-2H]- 462.08694 206.0
[M]+ 441.11172 202.5
[M]- 441.11282 202.5
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.