CID 13875043

1-chloro-4-methanesulfonylbutane

Structural Information

Molecular Formula

C₅H₁₁ClO₂S

SMILES

CS(=O)(=O)CCCCCl

InChI

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

InChIKey

ISOQQDOAZADWAC-UHFFFAOYSA-N

Compound name

1-chloro-4-methylsulfonylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 170.01683 Da
Monoisotopic Mass: 0.9
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]+	171.024106	131.1
[M+Na]+	193.006048	140.2
[M-H]-	169.009554	132.1
[M+NH4]+	188.050653	153.1
[M+K]+	208.979988	137.2
[M+H-H2O]+	153.014090	128.0
[M+HCOO]-	215.015031	144.6
[M+CH3COO]-	229.030681	174.5
[M+Na-2H]-	190.991496	135.3
[M]+	170.01628142	136.6
[M]-	170.01737858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe