CID 49336

Acetanilide, 4'-(2-(4-pyridyl)ethylsulfonyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCC2=CC=NC=C2

InChI

InChI=1S/C15H16N2O3S/c1-12(18)17-14-2-4-15(5-3-14)21(19,20)11-8-13-6-9-16-10-7-13/h2-7,9-10H,8,11H2,1H3,(H,17,18)

InChIKey

LYEFNDXBMIDGMI-UHFFFAOYSA-N

Compound name

N-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.08817 Da
Monoisotopic Mass: 1.2
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]+	305.095446	168.6
[M+Na]+	327.077388	175.7
[M-H]-	303.080894	174.0
[M+NH4]+	322.121993	182.0
[M+K]+	343.051328	171.0
[M+H-H2O]+	287.085430	160.3
[M+HCOO]-	349.086371	185.8
[M+CH3COO]-	363.102021	201.7
[M+Na-2H]-	325.062836	172.9
[M]+	304.08762142	171.2
[M]-	304.08871858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe