CID 1608347

3-phenylpropionylglycine

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

C1=CC=C(C=C1)C(=O)CCNCC(=O)O

InChI

InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15)

InChIKey

XHSURMJJKAFELI-UHFFFAOYSA-N

Compound name

2-[(3-oxo-3-phenylpropyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 13
Patents: 207.08954 Da
Monoisotopic Mass: -1.6
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]+	208.096816	145.4
[M+Na]+	230.078758	150.5
[M-H]-	206.082264	147.2
[M+NH4]+	225.123363	162.7
[M+K]+	246.052698	148.4
[M+H-H2O]+	190.086800	138.9
[M+HCOO]-	252.087741	167.8
[M+CH3COO]-	266.103391	185.7
[M+Na-2H]-	228.064206	149.8
[M]+	207.08899142	144.9
[M]-	207.09008858	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.