CID 62051958

5-(thiomorpholin-4-yl)pentan-2-one

Structural Information

Molecular Formula

SMILES

CC(=O)CCCN1CCSCC1

InChI

InChI=1S/C9H17NOS/c1-9(11)3-2-4-10-5-7-12-8-6-10/h2-8H2,1H3

InChIKey

YSLQGWVHUFUBFC-UHFFFAOYSA-N

Compound name

5-thiomorpholin-4-ylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.10309 Da
Monoisotopic Mass: 0.7
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]+	188.110366	142.0
[M+Na]+	210.092308	146.5
[M-H]-	186.095814	143.2
[M+NH4]+	205.136913	160.6
[M+K]+	226.066248	144.7
[M+H-H2O]+	170.100350	135.5
[M+HCOO]-	232.101291	155.1
[M+CH3COO]-	246.116941	180.9
[M+Na-2H]-	208.077756	142.7
[M]+	187.10254142	140.5
[M]-	187.10363858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.