CID 13604869

Ethyl thiomorpholine-3-carboxylate

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

CCOC(=O)C1CSCCN1

InChI

InChI=1S/C7H13NO2S/c1-2-10-7(9)6-5-11-4-3-8-6/h6,8H,2-5H2,1H3

InChIKey

PGSDSYPPZAPZCW-UHFFFAOYSA-N

Compound name

ethyl thiomorpholine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 175.0667 Da
Monoisotopic Mass: 0.5
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]+	176.073976	137.3
[M+Na]+	198.055918	142.1
[M-H]-	174.059424	137.3
[M+NH4]+	193.100523	155.6
[M+K]+	214.029858	140.3
[M+H-H2O]+	158.063960	131.2
[M+HCOO]-	220.064901	149.7
[M+CH3COO]-	234.080551	173.6
[M+Na-2H]-	196.041366	138.6
[M]+	175.06615142	134.5
[M]-	175.06724858	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe