CID 3302793

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

Structural Information

Molecular Formula
C26H24F3N3O2S
SMILES
CCCCOC1=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/C26H24F3N3O2S/c1-3-4-12-34-20-10-8-18(9-11-20)23-14-22(26(27,28)29)21(15-30)25(32-23)35-16-24(33)31-19-7-5-6-17(2)13-19/h5-11,13-14H,3-4,12,16H2,1-2H3,(H,31,33)
InChIKey
ZPWKKVQWLRATMP-UHFFFAOYSA-N
Compound name
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.15414 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.16142 212.6
[M+Na]+ 522.14336 222.8
[M+NH4]+ 517.18796 213.3
[M+K]+ 538.11730 210.5
[M-H]- 498.14686 206.0
[M+Na-2H]- 520.12881 215.3
[M]+ 499.15359 211.7
[M]- 499.15469 211.7
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.