CID 43098683

2-phenyl-2-(thiomorpholin-4-yl)acetic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅NO₂S

SMILES

C1CSCCN1C(C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H15NO2S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13/h1-5,11H,6-9H2,(H,14,15)

InChIKey

WGXRXRGHKXSFNQ-UHFFFAOYSA-N

Compound name

2-phenyl-2-thiomorpholin-4-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 237.08235 Da
Monoisotopic Mass: -0.3
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]+	238.08963	151.0
[M+Na]+	260.07157	161.6
[M+NH4]+	255.11617	159.3
[M+K]+	276.04551	154.2
[M-H]-	236.07507	153.7
[M+Na-2H]-	258.05702	157.2
[M]+	237.08180	153.5
[M]-	237.08290	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe