CID 14720606

17641-39-3

Structural Information

Molecular Formula

C₈H₇ClO₅S

SMILES

C1=CC(=CC=C1OCC(=O)O)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClO5S/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

NSVSCKUCAQQETF-UHFFFAOYSA-N

Compound name

2-(4-chlorosulfonylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 249.97028 Da
Monoisotopic Mass: 0.8
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]+	250.977556	145.1
[M+Na]+	272.959498	154.4
[M-H]-	248.963004	148.3
[M+NH4]+	268.004103	162.8
[M+K]+	288.933438	150.7
[M+H-H2O]+	232.967540	141.0
[M+HCOO]-	294.968481	157.9
[M+CH3COO]-	308.984131	183.5
[M+Na-2H]-	270.944946	149.2
[M]+	249.96973142	151.2
[M]-	249.97082858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe