CID 2735776

175201-86-2

Structural Information

Molecular Formula

C₆H₅ClO₄S₂

SMILES

CS(=O)(=O)C1=CSC(=C1Cl)C(=O)O

InChI

InChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)

InChIKey

JHEWQNWRWAMWIV-UHFFFAOYSA-N

Compound name

3-chloro-4-methylsulfonylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 239.93178 Da
Monoisotopic Mass: 1.3
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]+	240.93906	145.7
[M+Na]+	262.92100	156.4
[M-H]-	238.92450	149.2
[M+NH4]+	257.96560	166.0
[M+K]+	278.89494	151.6
[M+H-H2O]+	222.92904	142.8
[M+HCOO]-	284.92998	153.7
[M+CH3COO]-	298.94563	181.4
[M+Na-2H]-	260.90645	145.6
[M]+	239.93123	151.3
[M]-	239.93233	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe