CID 20388026

2-(butane-1-sulfonyl)acetonitrile

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CCCCS(=O)(=O)CC#N

InChI

InChI=1S/C6H11NO2S/c1-2-3-5-10(8,9)6-4-7/h2-3,5-6H2,1H3

InChIKey

UREFDGWWCJDFRV-UHFFFAOYSA-N

Compound name

2-butylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 161.05106 Da
Monoisotopic Mass: 0.6
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]+	162.058336	136.4
[M+Na]+	184.040278	146.2
[M-H]-	160.043784	138.2
[M+NH4]+	179.084883	156.0
[M+K]+	200.014218	145.5
[M+H-H2O]+	144.048320	125.5
[M+HCOO]-	206.049261	151.1
[M+CH3COO]-	220.064911	187.7
[M+Na-2H]-	182.025726	140.3
[M]+	161.05051142	135.5
[M]-	161.05160858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe