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)-2-pyridinyl]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]+ 444.098796 207.1
[M+Na]+ 466.080738 216.4
[M-H]- 442.084244 209.6
[M+NH4]+ 461.125343 213.5
[M+K]+ 482.054678 208.4
[M+H-H2O]+ 426.088780 188.2
[M+HCOO]- 488.089721 216.1
[M+CH3COO]- 502.105371 236.9
[M+Na-2H]- 464.066186 205.7
[M]+ 443.09097142 201.5
[M]- 443.09206858 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.