CID 91756319

3,3-diethoxypropanethioamide

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CCOC(CC(=S)N)OCC

InChI

InChI=1S/C7H15NO2S/c1-3-9-7(10-4-2)5-6(8)11/h7H,3-5H2,1-2H3,(H2,8,11)

InChIKey

BZABVZOANCFYCQ-UHFFFAOYSA-N

Compound name

3,3-diethoxypropanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.08235 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]+	178.08963	139.8
[M+Na]+	200.07157	145.3
[M-H]-	176.07507	139.4
[M+NH4]+	195.11617	159.7
[M+K]+	216.04551	144.4
[M+H-H2O]+	160.07961	134.1
[M+HCOO]-	222.08055	156.6
[M+CH3COO]-	236.09620	182.9
[M+Na-2H]-	198.05702	139.7
[M]+	177.08180	142.5
[M]-	177.08290	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.