CID 2849545

92514-97-1

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(C)C(C(=O)O)NCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H19NO3/c1-10(2)13(14(17)18)15-9-8-12(16)11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18)

InChIKey

QWWGBIFKIVUIQA-UHFFFAOYSA-N

Compound name

3-methyl-2-[(3-oxo-3-phenylpropyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 249.13649 Da
Monoisotopic Mass: -0.2
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]+	250.143766	159.7
[M+Na]+	272.125708	163.0
[M-H]-	248.129214	161.1
[M+NH4]+	267.170313	175.2
[M+K]+	288.099648	161.4
[M+H-H2O]+	232.133750	152.9
[M+HCOO]-	294.134691	179.1
[M+CH3COO]-	308.150341	196.6
[M+Na-2H]-	270.111156	160.0
[M]+	249.13594142	159.1
[M]-	249.13703858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.