CID 2778536

81536-18-7

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CC(C)(C)S(=O)(=O)CC#N

InChI

InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3

InChIKey

ZRCYCIRRPIYJOU-UHFFFAOYSA-N

Compound name

2-tert-butylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 161.05106 Da
Monoisotopic Mass: 0.4
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]+	162.058336	140.2
[M+Na]+	184.040278	150.3
[M-H]-	160.043784	142.4
[M+NH4]+	179.084883	159.9
[M+K]+	200.014218	150.1
[M+H-H2O]+	144.048320	129.8
[M+HCOO]-	206.049261	153.5
[M+CH3COO]-	220.064911	187.5
[M+Na-2H]-	182.025726	144.5
[M]+	161.05051142	138.7
[M]-	161.05160858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe