CID 55680

3405-89-8

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl

InChI

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

InChIKey

IAONCYGNBVHNCT-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 417
Patents: 233.97536 Da
Monoisotopic Mass: 1.4
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	146.0
[M+Na]+	256.96458	157.6
[M+NH4]+	252.00918	153.1
[M+K]+	272.93852	151.2
[M-H]-	232.96808	145.5
[M+Na-2H]-	254.95003	150.7
[M]+	233.97481	148.1
[M]-	233.97591	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe