CID 511949

2-[(4-chlorophenyl)methyl]-5-methylsulfonyl-pyridine

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

CS(=O)(=O)C1=CN=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3

InChIKey

IRVHSLIYSDONPL-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.02774 Da
Monoisotopic Mass: 2.7
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]+	282.035016	158.6
[M+Na]+	304.016958	169.3
[M-H]-	280.020464	164.9
[M+NH4]+	299.061563	174.9
[M+K]+	319.990898	163.2
[M+H-H2O]+	264.025000	152.0
[M+HCOO]-	326.025941	171.6
[M+CH3COO]-	340.041591	194.3
[M+Na-2H]-	302.002406	163.0
[M]+	281.02719142	163.8
[M]-	281.02828858	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.