CID 2772225

3-(aminomethyl)-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

C1CS(=O)(=O)CC1CN

InChI

InChI=1S/C5H11NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4,6H2

InChIKey

YCTRDJGHVGMYAO-UHFFFAOYSA-N

Compound name

(1,1-dioxothiolan-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 195
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	127.1
[M+Na]+	172.040278	135.5
[M-H]-	148.043784	130.5
[M+NH4]+	167.084883	152.1
[M+K]+	188.014218	133.8
[M+H-H2O]+	132.048320	123.1
[M+HCOO]-	194.049261	146.4
[M+CH3COO]-	208.064911	171.1
[M+Na-2H]-	170.025726	129.9
[M]+	149.05051142	126.1
[M]-	149.05160858	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe