CID 2386079

3-(2-chlorobenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

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

InChI

InChI=1S/C9H9ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey

SJLMZZSWQNSIIT-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)sulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 247.99101 Da
Monoisotopic Mass: 0.9
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]+	248.99829	150.4
[M+Na]+	270.98023	161.7
[M+NH4]+	266.02483	157.2
[M+K]+	286.95417	155.1
[M-H]-	246.98373	149.8
[M+Na-2H]-	268.96568	154.8
[M]+	247.99046	152.4
[M]-	247.99156	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.