CID 2797162

Maybridge3_000243

Structural Information

Molecular Formula

C₁₇H₁₆ClF₃N₂O₃S

SMILES

CC1=NC=C(C(=C1O)CO)CSCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl

InChI

InChI=1S/C17H16ClF3N2O3S/c1-9-16(26)12(6-24)10(5-22-9)7-27-8-15(25)23-14-4-11(17(19,20)21)2-3-13(14)18/h2-5,24,26H,6-8H2,1H3,(H,23,25)

InChIKey

RVVFEWHFBIRZKL-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylsulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 420.05222 Da
Monoisotopic Mass: 3.4
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]+	421.059496	188.5
[M+Na]+	443.041438	197.2
[M-H]-	419.044944	187.9
[M+NH4]+	438.086043	197.7
[M+K]+	459.015378	189.2
[M+H-H2O]+	403.049480	179.1
[M+HCOO]-	465.050421	194.0
[M+CH3COO]-	479.066071	220.4
[M+Na-2H]-	441.026886	186.8
[M]+	420.05167142	190.2
[M]-	420.05276858	190.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.