CID 15324913

87695-79-2

Structural Information

Molecular Formula

C₇H₈ClNO₂S

SMILES

CCS(=O)(=O)C1=C(N=CC=C1)Cl

InChI

InChI=1S/C7H8ClNO2S/c1-2-12(10,11)6-4-3-5-9-7(6)8/h3-5H,2H2,1H3

InChIKey

KRIGAYSDVBBXLW-UHFFFAOYSA-N

Compound name

2-chloro-3-ethylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 204.99643 Da
Monoisotopic Mass: 1.4
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]+	206.003706	137.1
[M+Na]+	227.985648	147.9
[M-H]-	203.989154	140.4
[M+NH4]+	223.030253	156.6
[M+K]+	243.959588	143.8
[M+H-H2O]+	187.993690	132.3
[M+HCOO]-	249.994631	150.5
[M+CH3COO]-	264.010281	179.4
[M+Na-2H]-	225.971096	142.5
[M]+	204.99588142	142.0
[M]-	204.99697858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe