CID 13875042

1-chloro-3-methanesulfonylpropane

Structural Information

Molecular Formula

C₄H₉ClO₂S

SMILES

CS(=O)(=O)CCCCl

InChI

InChI=1S/C4H9ClO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3

InChIKey

YMLUGIXGNODJEE-UHFFFAOYSA-N

Compound name

1-chloro-3-methylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 156.00117 Da
Monoisotopic Mass: 0.5
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]+	157.00845	126.5
[M+Na]+	178.99039	136.1
[M-H]-	154.99389	127.7
[M+NH4]+	174.03499	149.1
[M+K]+	194.96433	133.4
[M+H-H2O]+	138.99843	123.6
[M+HCOO]-	200.99937	140.3
[M+CH3COO]-	215.01502	171.5
[M+Na-2H]-	176.97584	131.3
[M]+	156.00062	131.7
[M]-	156.00172	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe