CID 53412417

Dtxsid40696587

Structural Information

Molecular Formula

C₈H₁₆NO₂S

SMILES

CCCCCCS(=O)(=O)[N+]#CC

InChI

InChI=1S/C8H16NO2S/c1-3-5-6-7-8-12(10,11)9-4-2/h3,5-8H2,1-2H3/q+1

InChIKey

UZLCXPPRXFKZSC-UHFFFAOYSA-N

Compound name

N-hexylsulfonylacetonitrilium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.09018 Da
Monoisotopic Mass: 1.9
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]+	191.09746	144.9
[M+Na]+	213.07940	154.1
[M-H]-	189.08290	146.8
[M+NH4]+	208.12400	163.3
[M+K]+	229.05334	148.1
[M+H-H2O]+	173.08744	136.3
[M+HCOO]-	235.08838	158.9
[M+CH3COO]-	249.10403	186.4
[M+Na-2H]-	211.06485	150.1
[M]+	190.08963	143.2
[M]-	190.09073	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.