CID 54592695

1249304-48-0

Structural Information

Molecular Formula

C₈H₈ClNO₄S

SMILES

CCOC(=O)C1=CN=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H8ClNO4S/c1-2-14-8(11)6-3-4-7(10-5-6)15(9,12)13/h3-5H,2H2,1H3

InChIKey

PYMLHZULTGSUGQ-UHFFFAOYSA-N

Compound name

ethyl 6-chlorosulfonylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.98625 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]+	249.99353	146.2
[M+Na]+	271.97547	156.3
[M-H]-	247.97897	149.5
[M+NH4]+	267.02007	163.6
[M+K]+	287.94941	152.9
[M+H-H2O]+	231.98351	141.1
[M+HCOO]-	293.98445	159.0
[M+CH3COO]-	308.00010	185.8
[M+Na-2H]-	269.96092	150.5
[M]+	248.98570	153.1
[M]-	248.98680	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe