CID 74839

N-acetyl-l-phenylalanine

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

InChIKey

CBQJSKKFNMDLON-JTQLQIEISA-N

Compound name

(2S)-2-acetamido-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 91
References: 6298
Patents: 207.08954 Da
Monoisotopic Mass: 0.6
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	145.9
[M+Na]+	230.078758	150.9
[M-H]-	206.082264	147.9
[M+NH4]+	225.123363	163.3
[M+K]+	246.052698	149.4
[M+H-H2O]+	190.086800	139.6
[M+HCOO]-	252.087741	167.4
[M+CH3COO]-	266.103391	186.0
[M+Na-2H]-	228.064206	149.1
[M]+	207.08899142	144.8
[M]-	207.09008858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe