CID 3501197

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

Structural Information

Molecular Formula
C25H22F3N3O2S
SMILES
CCCCOC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C25H22F3N3O2S/c1-2-3-13-33-19-11-9-17(10-12-19)22-14-21(25(26,27)28)20(15-29)24(31-22)34-16-23(32)30-18-7-5-4-6-8-18/h4-12,14H,2-3,13,16H2,1H3,(H,30,32)
InChIKey
SEFNFGZGFWHZMV-UHFFFAOYSA-N
Compound name
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.1385 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.14578 217.9
[M+Na]+ 508.12772 225.9
[M-H]- 484.13122 219.8
[M+NH4]+ 503.17232 222.8
[M+K]+ 524.10166 217.4
[M+H-H2O]+ 468.13576 198.5
[M+HCOO]- 530.13670 226.1
[M+CH3COO]- 544.15235 244.6
[M+Na-2H]- 506.11317 215.4
[M]+ 485.13795 213.2
[M]- 485.13905 213.2
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.