CID 3113017

5553-29-7

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CC1(CCS(=O)(=O)C1)NC

InChI

InChI=1S/C6H13NO2S/c1-6(7-2)3-4-10(8,9)5-6/h7H,3-5H2,1-2H3

InChIKey

BCKXDHUGBHITAS-UHFFFAOYSA-N

Compound name

N,3-dimethyl-1,1-dioxothiolan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 11
Patents: 163.0667 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]+	164.07398	128.7
[M+Na]+	186.05592	137.5
[M-H]-	162.05942	132.8
[M+NH4]+	181.10052	155.4
[M+K]+	202.02986	136.2
[M+H-H2O]+	146.06396	125.7
[M+HCOO]-	208.06490	148.3
[M+CH3COO]-	222.08055	174.6
[M+Na-2H]-	184.04137	133.8
[M]+	163.06615	129.6
[M]-	163.06725	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe