CID 18918024

1158584-44-1

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

C1CSCCN1CC(=O)O

InChI

InChI=1S/C6H11NO2S/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)

InChIKey

ZAWRBDOBSINDEP-UHFFFAOYSA-N

Compound name

2-thiomorpholin-4-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 161.05106 Da
Monoisotopic Mass: -2.0
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]+	162.058336	132.7
[M+Na]+	184.040278	137.8
[M-H]-	160.043784	132.8
[M+NH4]+	179.084883	151.5
[M+K]+	200.014218	136.3
[M+H-H2O]+	144.048320	126.8
[M+HCOO]-	206.049261	145.4
[M+CH3COO]-	220.064911	171.2
[M+Na-2H]-	182.025726	134.5
[M]+	161.05051142	129.6
[M]-	161.05160858	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe