CID 16217973

834884-84-3

Structural Information

Molecular Formula

C₁₃H₁₁NO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC=CC(=N2)C=O

InChI

InChI=1S/C13H11NO3S/c1-18(16,17)12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3

InChIKey

QXKMSDYWZMIYDE-UHFFFAOYSA-N

Compound name

6-(4-methylsulfonylphenyl)pyridine-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 261.04596 Da
Monoisotopic Mass: 1.5
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]+	262.05324	155.6
[M+Na]+	284.03518	165.7
[M-H]-	260.03868	161.9
[M+NH4]+	279.07978	171.6
[M+K]+	300.00912	161.2
[M+H-H2O]+	244.04322	148.2
[M+HCOO]-	306.04416	173.6
[M+CH3COO]-	320.05981	191.8
[M+Na-2H]-	282.02063	160.5
[M]+	261.04541	159.4
[M]-	261.04651	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe