CID 60796847

Ethyl 2-amino-2-(4-methanesulfonylphenyl)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

CCOC(=O)C(C)(C1=CC=C(C=C1)S(=O)(=O)C)N

InChI

InChI=1S/C12H17NO4S/c1-4-17-11(14)12(2,13)9-5-7-10(8-6-9)18(3,15)16/h5-8H,4,13H2,1-3H3

InChIKey

IXVAVRDFQLFUFI-UHFFFAOYSA-N

Compound name

ethyl 2-amino-2-(4-methylsulfonylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.08783 Da
Monoisotopic Mass: 0.7
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]+	272.095106	159.9
[M+Na]+	294.077048	166.8
[M-H]-	270.080554	163.1
[M+NH4]+	289.121653	176.1
[M+K]+	310.050988	164.4
[M+H-H2O]+	254.085090	153.9
[M+HCOO]-	316.086031	175.7
[M+CH3COO]-	330.101681	196.2
[M+Na-2H]-	292.062496	163.0
[M]+	271.08728142	163.4
[M]-	271.08837858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.