CID 501104

60264-02-0

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₃S

SMILES

C1=CC=[N+](C(=C1)S(=O)(=O)CC2=C(C=CC=C2Cl)Cl)[O-]

InChI

InChI=1S/C12H9Cl2NO3S/c13-10-4-3-5-11(14)9(10)8-19(17,18)12-6-1-2-7-15(12)16/h1-7H,8H2

InChIKey

OFBBTMAIGSUJAS-UHFFFAOYSA-N

Compound name

2-[(2,6-dichlorophenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 316.96802 Da
Monoisotopic Mass: 2.2
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]+	317.97530	164.3
[M+Na]+	339.95724	174.1
[M-H]-	315.96074	168.5
[M+NH4]+	335.00184	178.2
[M+K]+	355.93118	163.2
[M+H-H2O]+	299.96528	163.4
[M+HCOO]-	361.96622	171.5
[M+CH3COO]-	375.98187	189.1
[M+Na-2H]-	337.94269	169.3
[M]+	316.96747	167.4
[M]-	316.96857	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe