CID 16593

Hexyl sulfoxide

Structural Information

Molecular Formula

C₁₂H₂₆OS

SMILES

CCCCCCS(=O)CCCCCC

InChI

InChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey

DLEXINLCPPEMMI-UHFFFAOYSA-N

Compound name

1-hexylsulfinylhexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 580
Patents: 218.17044 Da
Monoisotopic Mass: 3.9
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]+	219.17772	154.1
[M+Na]+	241.15966	158.8
[M-H]-	217.16316	153.5
[M+NH4]+	236.20426	173.3
[M+K]+	257.13360	156.3
[M+H-H2O]+	201.16770	148.2
[M+HCOO]-	263.16864	169.8
[M+CH3COO]-	277.18429	191.2
[M+Na-2H]-	239.14511	153.3
[M]+	218.16989	159.8
[M]-	218.17099	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe