CID 47000752

476660-77-2

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

C1CS(=O)(=O)CCC1CN

InChI

InChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2

InChIKey

PYWSWTFWUWSPKT-UHFFFAOYSA-N

Compound name

(1,1-dioxothian-4-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 163.0667 Da
Monoisotopic Mass: -0.6
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]+	164.07398	132.2
[M+Na]+	186.05592	141.3
[M+NH4]+	181.10052	142.1
[M+K]+	202.02986	132.6
[M-H]-	162.05942	133.8
[M+Na-2H]-	184.04137	137.7
[M]+	163.06615	134.3
[M]-	163.06725	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe