CID 1581237

62101-26-2

Structural Information

Molecular Formula

C₆H₁₁ClO₃S

SMILES

CC(=O)CCS(=O)(=O)CCCl

InChI

InChI=1S/C6H11ClO3S/c1-6(8)2-4-11(9,10)5-3-7/h2-5H2,1H3

InChIKey

QAOLAJPFNOYGSN-UHFFFAOYSA-N

Compound name

4-(2-chloroethylsulfonyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 198.01175 Da
Monoisotopic Mass: -0.2
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]+	199.01903	137.0
[M+Na]+	221.00097	145.6
[M-H]-	197.00447	137.9
[M+NH4]+	216.04557	157.8
[M+K]+	236.97491	142.7
[M+H-H2O]+	181.00901	133.8
[M+HCOO]-	243.00995	149.7
[M+CH3COO]-	257.02560	179.3
[M+Na-2H]-	218.98642	139.9
[M]+	198.01120	143.2
[M]-	198.01230	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe