CID 501101

60264-12-2

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₃S

SMILES

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

InChI

InChI=1S/C12H10ClNO3S/c13-11-6-2-1-5-10(11)9-18(16,17)12-7-3-4-8-14(12)15/h1-8H,9H2

InChIKey

UGESEDUIFVAGHR-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 283.007 Da
Monoisotopic Mass: 1.6
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]+	284.01428	158.6
[M+Na]+	305.99622	167.9
[M-H]-	281.99972	163.3
[M+NH4]+	301.04082	173.3
[M+K]+	321.97016	157.5
[M+H-H2O]+	266.00426	156.9
[M+HCOO]-	328.00520	171.0
[M+CH3COO]-	342.02085	183.4
[M+Na-2H]-	303.98167	165.1
[M]+	283.00645	160.3
[M]-	283.00755	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe