CID 43511407

1268991-10-1

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CNC1CCS(=O)(=O)CC1

InChI

InChI=1S/C6H13NO2S/c1-7-6-2-4-10(8,9)5-3-6/h6-7H,2-5H2,1H3

InChIKey

GZCQKWYJTWFNEX-UHFFFAOYSA-N

Compound name

N-methyl-1,1-dioxothian-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 163.0667 Da
Monoisotopic Mass: -0.3
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	132.3
[M+Na]+	186.05592	141.7
[M+NH4]+	181.10052	142.3
[M+K]+	202.02986	132.7
[M-H]-	162.05942	134.1
[M+Na-2H]-	184.04137	138.3
[M]+	163.06615	134.5
[M]-	163.06725	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe