CID 5024323

59681-99-1

Structural Information

Molecular Formula

C₇H₁₅ClO₂S

SMILES

CCCCCS(=O)(=O)CCCl

InChI

InChI=1S/C7H15ClO2S/c1-2-3-4-6-11(9,10)7-5-8/h2-7H2,1H3

InChIKey

MCLZQUCKEGCPPU-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfonyl)pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 198.04813 Da
Monoisotopic Mass: 2.0
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]+	199.05541	140.1
[M+Na]+	221.03735	148.4
[M-H]-	197.04085	140.8
[M+NH4]+	216.08195	161.1
[M+K]+	237.01129	144.9
[M+H-H2O]+	181.04539	136.6
[M+HCOO]-	243.04633	153.0
[M+CH3COO]-	257.06198	180.5
[M+Na-2H]-	219.02280	143.4
[M]+	198.04758	146.5
[M]-	198.04868	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe