CID 12436937

Schembl2172516

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

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

InChI

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

InChIKey

LNCHDPJDUWCBBI-UHFFFAOYSA-N

Compound name

2-[4-(carbamoylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6
Patents: 208.0848 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]+	209.09208	145.4
[M+Na]+	231.07402	150.8
[M-H]-	207.07752	147.3
[M+NH4]+	226.11862	162.4
[M+K]+	247.04796	149.3
[M+H-H2O]+	191.08206	139.0
[M+HCOO]-	253.08300	167.5
[M+CH3COO]-	267.09865	188.9
[M+Na-2H]-	229.05947	147.5
[M]+	208.08425	142.5
[M]-	208.08535	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe