CID 3715649

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

Structural Information

Molecular Formula
C22H16F3N3O2S
SMILES
COC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C22H16F3N3O2S/c1-30-16-9-7-14(8-10-16)19-11-18(22(23,24)25)17(12-26)21(28-19)31-13-20(29)27-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,27,29)
InChIKey
AQRMEMUNEMGHNS-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.09152 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09880 207.1
[M+Na]+ 466.08074 216.4
[M-H]- 442.08424 209.6
[M+NH4]+ 461.12534 213.5
[M+K]+ 482.05468 208.4
[M+H-H2O]+ 426.08878 188.2
[M+HCOO]- 488.08972 216.1
[M+CH3COO]- 502.10537 236.9
[M+Na-2H]- 464.06619 205.7
[M]+ 443.09097 201.5
[M]- 443.09207 201.5
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.