CID 5174472

617697-50-4

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)-2-pyridinyl]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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	462.064926	208.7
[M+Na]+	484.046868	219.8
[M-H]-	460.050374	211.6
[M+NH4]+	479.091473	215.9
[M+K]+	500.020808	210.0
[M+H-H2O]+	444.054910	191.0
[M+HCOO]-	506.055851	213.7
[M+CH3COO]-	520.071501	239.1
[M+Na-2H]-	482.032316	206.4
[M]+	461.05710142	204.7
[M]-	461.05819858	204.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.