CID 60634793

1343866-42-1

Structural Information

Molecular Formula

C₁₀H₁₉NOS

SMILES

CSCCC(=O)N1CCCCCC1

InChI

InChI=1S/C10H19NOS/c1-13-9-6-10(12)11-7-4-2-3-5-8-11/h2-9H2,1H3

InChIKey

HDSJPYFJXHJCDB-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-3-methylsulfanylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.11873 Da
Monoisotopic Mass: 1.5
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]+	202.12601	142.6
[M+Na]+	224.10795	144.3
[M-H]-	200.11145	144.5
[M+NH4]+	219.15255	159.1
[M+K]+	240.08189	146.9
[M+H-H2O]+	184.11599	135.9
[M+HCOO]-	246.11693	154.7
[M+CH3COO]-	260.13258	185.0
[M+Na-2H]-	222.09340	142.4
[M]+	201.11818	137.9
[M]-	201.11928	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.