CID 501105

60264-27-9

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₃S

SMILES

C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=C(C=C2)Cl)Cl)[O-]

InChI

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

InChIKey

QGFCJYDNCWNHQF-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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]+	317.975296	164.3
[M+Na]+	339.957238	174.1
[M-H]-	315.960744	168.5
[M+NH4]+	335.001843	178.2
[M+K]+	355.931178	163.2
[M+H-H2O]+	299.965280	163.4
[M+HCOO]-	361.966221	171.5
[M+CH3COO]-	375.981871	189.1
[M+Na-2H]-	337.942686	169.3
[M]+	316.96747142	167.4
[M]-	316.96856858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe