CID 18981220

4-(2-chloroethylsulfonyl)butyric acid

Structural Information

Molecular Formula

C₆H₁₁ClO₄S

SMILES

C(CC(=O)O)CS(=O)(=O)CCCl

InChI

InChI=1S/C6H11ClO4S/c7-3-5-12(10,11)4-1-2-6(8)9/h1-5H2,(H,8,9)

InChIKey

XOPHFHGOBYWODX-UHFFFAOYSA-N

Compound name

4-(2-chloroethylsulfonyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 214.00665 Da
Monoisotopic Mass: 0.0
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]+	215.01393	140.3
[M+Na]+	236.99587	148.2
[M-H]-	212.99937	139.6
[M+NH4]+	232.04047	159.5
[M+K]+	252.96981	144.8
[M+H-H2O]+	197.00391	137.0
[M+HCOO]-	259.00485	151.7
[M+CH3COO]-	273.02050	178.7
[M+Na-2H]-	234.98132	142.9
[M]+	214.00610	145.9
[M]-	214.00720	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe