CID 19124

3569-57-1

Structural Information

Molecular Formula

C₁₁H₂₃ClOS

SMILES

CCCCCCCCS(=O)CCCCl

InChI

InChI=1S/C11H23ClOS/c1-2-3-4-5-6-7-10-14(13)11-8-9-12/h2-11H2,1H3

InChIKey

WQZLBRKHBCTDOZ-UHFFFAOYSA-N

Compound name

1-(3-chloropropylsulfinyl)octane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 11
Patents: 238.11581 Da
Monoisotopic Mass: 3.6
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]+	239.12309	154.7
[M+Na]+	261.10503	160.4
[M-H]-	237.10853	154.3
[M+NH4]+	256.14963	173.9
[M+K]+	277.07897	156.2
[M+H-H2O]+	221.11307	150.0
[M+HCOO]-	283.11401	166.3
[M+CH3COO]-	297.12966	191.9
[M+Na-2H]-	259.09048	154.1
[M]+	238.11526	161.6
[M]-	238.11636	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe