CID 4287863

55750-94-2

Structural Information

Molecular Formula

C₅H₁₁ClO₂S

SMILES

CCCS(=O)(=O)CCCl

InChI

InChI=1S/C5H11ClO2S/c1-2-4-9(7,8)5-3-6/h2-5H2,1H3

InChIKey

KPISBZGMRZHHIG-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfonyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 170.01683 Da
Monoisotopic Mass: 1.1
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]+	171.02411	131.1
[M+Na]+	193.00605	140.2
[M-H]-	169.00955	132.1
[M+NH4]+	188.05065	153.1
[M+K]+	208.97999	137.2
[M+H-H2O]+	153.01409	128.0
[M+HCOO]-	215.01503	144.6
[M+CH3COO]-	229.03068	174.5
[M+Na-2H]-	190.99150	135.3
[M]+	170.01628	136.6
[M]-	170.01738	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe