CID 61287983

2-(oxan-4-yloxy)ethanethioamide

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

C1COCCC1OCC(=S)N

InChI

InChI=1S/C7H13NO2S/c8-7(11)5-10-6-1-3-9-4-2-6/h6H,1-5H2,(H2,8,11)

InChIKey

JNIFBIRELNTVEN-UHFFFAOYSA-N

Compound name

2-(oxan-4-yloxy)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.0667 Da
Monoisotopic Mass: 0.0
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]+	176.07398	136.9
[M+Na]+	198.05592	141.3
[M-H]-	174.05942	139.8
[M+NH4]+	193.10052	155.3
[M+K]+	214.02986	140.8
[M+H-H2O]+	158.06396	130.9
[M+HCOO]-	220.06490	151.6
[M+CH3COO]-	234.08055	178.3
[M+Na-2H]-	196.04137	139.1
[M]+	175.06615	134.3
[M]-	175.06725	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.