CID 2772116

329325-18-0

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

CC1(CCS(=O)(=O)C1)N

InChI

InChI=1S/C5H11NO2S/c1-5(6)2-3-9(7,8)4-5/h2-4,6H2,1H3

InChIKey

QDUADYISMMMVLN-UHFFFAOYSA-N

Compound name

3-methyl-1,1-dioxothiolan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 112
Patents: 149.05106 Da
Monoisotopic Mass: -1.0
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]+	150.058336	125.1
[M+Na]+	172.040278	134.4
[M-H]-	148.043784	128.8
[M+NH4]+	167.084883	152.0
[M+K]+	188.014218	132.8
[M+H-H2O]+	132.048320	122.2
[M+HCOO]-	194.049261	144.4
[M+CH3COO]-	208.064911	170.9
[M+Na-2H]-	170.025726	129.6
[M]+	149.05051142	124.6
[M]-	149.05160858	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe