CID 137964709

1-chloro-4-methanesulfonylbutan-2-one

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: 8
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]+	185.00338	132.5
[M+Na]+	206.98532	141.5
[M-H]-	182.98882	133.6
[M+NH4]+	202.02992	153.7
[M+K]+	222.95926	138.8
[M+H-H2O]+	166.99336	129.4
[M+HCOO]-	228.99430	145.4
[M+CH3COO]-	243.00995	176.3
[M+Na-2H]-	204.97077	135.9
[M]+	183.99555	138.2
[M]-	183.99665	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe