CID 124124428

2551116-58-4

Structural Information

Molecular Formula

C₆H₁₁ClO₄S

SMILES

CC(CCC(=O)OC)S(=O)(=O)Cl

InChI

InChI=1S/C6H11ClO4S/c1-5(12(7,9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3

InChIKey

XLKIOCYMMFKOEW-UHFFFAOYSA-N

Compound name

methyl 4-chlorosulfonylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 214.00665 Da
Monoisotopic Mass: 1.0
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	139.3
[M+Na]+	236.99587	147.5
[M-H]-	212.99937	140.3
[M+NH4]+	232.04047	159.3
[M+K]+	252.96981	145.6
[M+H-H2O]+	197.00391	136.0
[M+HCOO]-	259.00485	151.2
[M+CH3COO]-	273.02050	181.5
[M+Na-2H]-	234.98132	141.4
[M]+	214.00610	146.2
[M]-	214.00720	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe