CID 43095060

6007-57-4

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

CC(C(=O)O)N1CCSCC1

InChI

InChI=1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)

InChIKey

BSIGZMZFMCERQC-UHFFFAOYSA-N

Compound name

2-thiomorpholin-4-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 175.0667 Da
Monoisotopic Mass: -1.6
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	137.1
[M+Na]+	198.05592	141.6
[M-H]-	174.05942	137.2
[M+NH4]+	193.10052	155.3
[M+K]+	214.02986	140.3
[M+H-H2O]+	158.06396	131.2
[M+HCOO]-	220.06490	148.5
[M+CH3COO]-	234.08055	175.1
[M+Na-2H]-	196.04137	137.4
[M]+	175.06615	133.8
[M]-	175.06725	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe