CID 2739087

175205-43-3

Structural Information

Molecular Formula

C₁₀H₁₁ClO₄S

SMILES

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

InChI

InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)

InChIKey

NPUIQANQRDIHLU-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)sulfonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 170
Patents: 262.00665 Da
Monoisotopic Mass: 1.7
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]+	263.013926	150.4
[M+Na]+	284.995868	158.8
[M-H]-	260.999374	153.4
[M+NH4]+	280.040473	167.8
[M+K]+	300.969808	154.7
[M+H-H2O]+	245.003910	146.3
[M+HCOO]-	307.004851	161.3
[M+CH3COO]-	321.020501	188.2
[M+Na-2H]-	282.981316	152.4
[M]+	262.00610142	155.3
[M]-	262.00719858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe