CID 104334

Acetonitrile, (dodecylsulfonyl)-

Structural Information

Molecular Formula

C₁₄H₂₇NO₂S

SMILES

CCCCCCCCCCCCS(=O)(=O)CC#N

InChI

InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-13-18(16,17)14-12-15/h2-11,13-14H2,1H3

InChIKey

BHYJQQBWODSXQS-UHFFFAOYSA-N

Compound name

2-dodecylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.17624 Da
Monoisotopic Mass: 5.0
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]+	274.18352	166.7
[M+Na]+	296.16546	173.6
[M-H]-	272.16896	167.2
[M+NH4]+	291.21006	182.3
[M+K]+	312.13940	171.0
[M+H-H2O]+	256.17350	154.5
[M+HCOO]-	318.17444	179.2
[M+CH3COO]-	332.19009	209.3
[M+Na-2H]-	294.15091	167.4
[M]+	273.17569	168.5
[M]-	273.17679	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe