CID 16226738

869709-90-0

Structural Information

Molecular Formula

C₆H₅ClO₄S₂

SMILES

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

InChI

InChI=1S/C6H5ClO4S2/c7-13(10,11)6-2-1-4(12-6)3-5(8)9/h1-2H,3H2,(H,8,9)

InChIKey

YXGUIKBJTALDPV-UHFFFAOYSA-N

Compound name

2-(5-chlorosulfonylthiophen-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 239.93178 Da
Monoisotopic Mass: 1.5
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	146.7
[M+Na]+	262.92100	156.8
[M-H]-	238.92450	150.0
[M+NH4]+	257.96560	166.8
[M+K]+	278.89494	151.9
[M+H-H2O]+	222.92904	143.6
[M+HCOO]-	284.92998	154.8
[M+CH3COO]-	298.94563	180.2
[M+Na-2H]-	260.90645	147.2
[M]+	239.93123	152.0
[M]-	239.93233	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe