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	144.4
[M+Na]+	236.99587	152.9
[M+NH4]+	232.04047	150.3
[M+K]+	252.96981	147.2
[M-H]-	212.99937	140.9
[M+Na-2H]-	234.98132	145.2
[M]+	214.00610	145.0
[M]-	214.00720	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe