CID 12704282

10216-12-3

Structural Information

Molecular Formula

C₅H₃ClO₄S₂

SMILES

C1=C(SC(=C1)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C5H3ClO4S2/c6-12(9,10)4-2-1-3(11-4)5(7)8/h1-2H,(H,7,8)

InChIKey

FWVXNSQOBHTXGV-UHFFFAOYSA-N

Compound name

5-chlorosulfonylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 225.91612 Da
Monoisotopic Mass: 1.8
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]+	226.92340	142.4
[M+Na]+	248.90534	152.9
[M-H]-	224.90884	145.8
[M+NH4]+	243.94994	163.0
[M+K]+	264.87928	148.2
[M+H-H2O]+	208.91338	139.5
[M+HCOO]-	270.91432	150.8
[M+CH3COO]-	284.92997	177.3
[M+Na-2H]-	246.89079	143.3
[M]+	225.91557	147.3
[M]-	225.91667	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe