CID 501064

14694-58-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C12H11NO3S/c14-13-9-5-4-8-12(13)17(15,16)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

PSMJATBJEWJPHE-UHFFFAOYSA-N

Compound name

2-benzylsulfonyl-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 249.04596 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]+	250.05324	152.6
[M+Na]+	272.03518	160.9
[M-H]-	248.03868	157.3
[M+NH4]+	267.07978	167.7
[M+K]+	288.00912	151.6
[M+H-H2O]+	232.04322	150.0
[M+HCOO]-	294.04416	169.8
[M+CH3COO]-	308.05981	178.5
[M+Na-2H]-	270.02063	160.3
[M]+	249.04541	152.0
[M]-	249.04651	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe