CID 2772117

1052552-74-5

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CCNC1CCS(=O)(=O)C1

InChI

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

InChIKey

BNVNYCSJNTUPFM-UHFFFAOYSA-N

Compound name

N-ethyl-1,1-dioxothiolan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 28
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]+	164.073976	130.9
[M+Na]+	186.055918	139.0
[M-H]-	162.059424	134.8
[M+NH4]+	181.100523	155.7
[M+K]+	202.029858	137.4
[M+H-H2O]+	146.063960	126.8
[M+HCOO]-	208.064901	150.6
[M+CH3COO]-	222.080551	174.8
[M+Na-2H]-	184.041366	134.3
[M]+	163.06615142	131.3
[M]-	163.06724858	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe