CID 3854733

33653-68-8

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

CC(C(=O)O)NC(=O)NC1=CC=CC=C1

InChI

InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15)

InChIKey

SWIUEMANOAFYHY-UHFFFAOYSA-N

Compound name

2-(phenylcarbamoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 40
Patents: 208.0848 Da
Monoisotopic Mass: 0.9
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]+	209.092076	145.4
[M+Na]+	231.074018	149.9
[M-H]-	207.077524	147.5
[M+NH4]+	226.118623	162.4
[M+K]+	247.047958	148.7
[M+H-H2O]+	191.082060	138.7
[M+HCOO]-	253.083001	168.2
[M+CH3COO]-	267.098651	187.5
[M+Na-2H]-	229.059466	149.3
[M]+	208.08425142	143.0
[M]-	208.08534858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe