CID 137964709

2228671-34-7

Structural Information

Molecular Formula

C₅H₉ClO₃S

SMILES

CS(=O)(=O)CCC(=O)CCl

InChI

InChI=1S/C5H9ClO3S/c1-10(8,9)3-2-5(7)4-6/h2-4H2,1H3

InChIKey

QSPHFVFQULHWMW-UHFFFAOYSA-N

Compound name

1-chloro-4-methylsulfonylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 183.9961 Da
Monoisotopic Mass: -0.1
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]+	185.003376	132.5
[M+Na]+	206.985318	141.5
[M-H]-	182.988824	133.6
[M+NH4]+	202.029923	153.7
[M+K]+	222.959258	138.8
[M+H-H2O]+	166.993360	129.4
[M+HCOO]-	228.994301	145.4
[M+CH3COO]-	243.009951	176.3
[M+Na-2H]-	204.970766	135.9
[M]+	183.99555142	138.2
[M]-	183.99664858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe