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: 55
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]+	199.055406	140.1
[M+Na]+	221.037348	148.4
[M-H]-	197.040854	140.8
[M+NH4]+	216.081953	161.1
[M+K]+	237.011288	144.9
[M+H-H2O]+	181.045390	136.6
[M+HCOO]-	243.046331	153.0
[M+CH3COO]-	257.061981	180.5
[M+Na-2H]-	219.022796	143.4
[M]+	198.04758142	146.5
[M]-	198.04867858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe