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 222.0
[M+Na]+ 522.14336 230.3
[M-H]- 498.14686 224.1
[M+NH4]+ 517.18796 226.6
[M+K]+ 538.11730 221.8
[M+H-H2O]+ 482.15140 202.6
[M+HCOO]- 544.15234 229.8
[M+CH3COO]- 558.16799 248.3
[M+Na-2H]- 520.12881 218.4
[M]+ 499.15359 218.0
[M]- 499.15469 218.0
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.