CID 115683957

1602964-92-0

Structural Information

Molecular Formula

C₉H₁₇NO₂S

SMILES

CC1(CN(CCS1)CCC(=O)O)C

InChI

InChI=1S/C9H17NO2S/c1-9(2)7-10(5-6-13-9)4-3-8(11)12/h3-7H2,1-2H3,(H,11,12)

InChIKey

CMLJLZAWYXUMGM-UHFFFAOYSA-N

Compound name

3-(2,2-dimethylthiomorpholin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.098 Da
Monoisotopic Mass: -1.5
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]+	204.105276	144.2
[M+Na]+	226.087218	149.7
[M-H]-	202.090724	144.4
[M+NH4]+	221.131823	163.6
[M+K]+	242.061158	147.9
[M+H-H2O]+	186.095260	139.0
[M+HCOO]-	248.096201	155.9
[M+CH3COO]-	262.111851	180.9
[M+Na-2H]-	224.072666	145.4
[M]+	203.09745142	143.0
[M]-	203.09854858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.