CID 501065

62381-90-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

C1=CC=C(C=C1)CS(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C12H11NO2S/c14-13-9-5-4-8-12(13)16(15)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

HOFCENCCZVWZEG-UHFFFAOYSA-N

Compound name

2-benzylsulfinyl-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 233.05106 Da
Monoisotopic Mass: 0.9
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]+	234.058336	147.8
[M+Na]+	256.040278	155.4
[M-H]-	232.043784	152.2
[M+NH4]+	251.084883	163.5
[M+K]+	272.014218	146.3
[M+H-H2O]+	216.048320	145.0
[M+HCOO]-	278.049261	165.1
[M+CH3COO]-	292.064911	177.9
[M+Na-2H]-	254.025726	153.3
[M]+	233.05051142	146.5
[M]-	233.05160858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe