CID 5174472

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

Structural Information

Molecular Formula
C22H15ClF3N3OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C22H15ClF3N3OS/c1-13-3-2-4-16(9-13)28-20(30)12-31-21-17(11-27)18(22(24,25)26)10-19(29-21)14-5-7-15(23)8-6-14/h2-10H,12H2,1H3,(H,28,30)
InChIKey
ALQALBGUYFTKPX-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-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

461.05765 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06493 208.7
[M+Na]+ 484.04687 219.8
[M-H]- 460.05037 211.6
[M+NH4]+ 479.09147 215.9
[M+K]+ 500.02081 210.0
[M+H-H2O]+ 444.05491 191.0
[M+HCOO]- 506.05585 213.7
[M+CH3COO]- 520.07150 239.1
[M+Na-2H]- 482.03232 206.4
[M]+ 461.05710 204.7
[M]- 461.05820 204.7
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.