CID 3725176

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

Structural Information

Molecular Formula
C23H18F3N3O2S
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OC)C(F)(F)F)C#N
InChI
InChI=1S/C23H18F3N3O2S/c1-14-4-3-5-16(10-14)28-21(30)13-32-22-18(12-27)19(23(24,25)26)11-20(29-22)15-6-8-17(31-2)9-7-15/h3-11H,13H2,1-2H3,(H,28,30)
InChIKey
MRSNBFWRUDTURN-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

457.10718 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.11446 211.2
[M+Na]+ 480.09640 220.8
[M-H]- 456.09990 213.8
[M+NH4]+ 475.14100 217.4
[M+K]+ 496.07034 212.8
[M+H-H2O]+ 440.10444 192.3
[M+HCOO]- 502.10538 219.9
[M+CH3COO]- 516.12103 240.6
[M+Na-2H]- 478.08185 208.8
[M]+ 457.10663 206.3
[M]- 457.10773 206.3
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.