CID 54593988

594839-14-2

Structural Information

Molecular Formula

C₇H₆ClNO₄S

SMILES

COC(=O)C1=CC(=CN=C1)S(=O)(=O)Cl

InChI

InChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-6(4-9-3-5)14(8,11)12/h2-4H,1H3

InChIKey

MRZZIJUGMGGPLK-UHFFFAOYSA-N

Compound name

methyl 5-chlorosulfonylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 234.97061 Da
Monoisotopic Mass: 0.7
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]+	235.97789	145.8
[M+Na]+	257.95983	157.9
[M+NH4]+	253.00443	152.6
[M+K]+	273.93377	151.7
[M-H]-	233.96333	145.0
[M+Na-2H]-	255.94528	150.9
[M]+	234.97006	147.9
[M]-	234.97116	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe