CID 446054

N-carbamoylphenylalanine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

InChIKey

IPWQOZCSQLTKOI-QMMMGPOBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 356
Patents: 208.0848 Da
Monoisotopic Mass: 0.0
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]+	209.09208	145.6
[M+Na]+	231.07402	150.0
[M-H]-	207.07752	147.1
[M+NH4]+	226.11862	162.2
[M+K]+	247.04796	148.5
[M+H-H2O]+	191.08206	138.8
[M+HCOO]-	253.08300	167.7
[M+CH3COO]-	267.09865	187.6
[M+Na-2H]-	229.05947	148.4
[M]+	208.08425	142.2
[M]-	208.08535	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe