CID 75283

2274-42-2

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CC#N

InChI

InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3

InChIKey

FOTRKCAZUSJCQD-UHFFFAOYSA-N

Compound name

2-methylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 681
Patents: 119.0041 Da
Monoisotopic Mass: -1.4
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]+	120.01138	124.8
[M+Na]+	141.99332	135.7
[M-H]-	117.99682	127.1
[M+NH4]+	137.03792	145.8
[M+K]+	157.96726	135.7
[M+H-H2O]+	102.00136	114.4
[M+HCOO]-	164.00230	140.3
[M+CH3COO]-	178.01795	179.6
[M+Na-2H]-	139.97877	130.0
[M]+	119.00355	122.9
[M]-	119.00465	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe