CID 17888047

187746-97-0

Structural Information

Molecular Formula

C₅H₃ClO₄S₂

SMILES

C1=C(SC(=C1S(=O)O)C(=O)O)Cl

InChI

InChI=1S/C5H3ClO4S2/c6-3-1-2(12(9)10)4(11-3)5(7)8/h1H,(H,7,8)(H,9,10)

InChIKey

BHNLEKOHMPGJAH-UHFFFAOYSA-N

Compound name

5-chloro-3-sulfinothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 225.91612 Da
Monoisotopic Mass: 1.6
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	139.5
[M+Na]+	248.90534	149.3
[M-H]-	224.90884	141.6
[M+NH4]+	243.94994	159.6
[M+K]+	264.87928	144.5
[M+H-H2O]+	208.91338	136.7
[M+HCOO]-	270.91432	146.6
[M+CH3COO]-	284.92997	177.5
[M+Na-2H]-	246.89079	137.7
[M]+	225.91557	143.6
[M]-	225.91667	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe