CID 23047945

3938-05-4

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

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

InChI

InChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

XMYCVQKTXWHUGQ-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 233.97536 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]+	234.98264	142.3
[M+Na]+	256.96458	151.9
[M-H]-	232.96808	145.5
[M+NH4]+	252.00918	160.8
[M+K]+	272.93852	147.6
[M+H-H2O]+	216.97262	138.4
[M+HCOO]-	278.97356	154.8
[M+CH3COO]-	292.98921	181.3
[M+Na-2H]-	254.95003	146.2
[M]+	233.97481	147.0
[M]-	233.97591	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe