CID 2743294

3-[(2-oxo-2-phenylethyl)carbamoyl]propanoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

C1=CC=C(C=C1)C(=O)CNC(=O)CCC(=O)O

InChI

InChI=1S/C12H13NO4/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(16)17/h1-5H,6-8H2,(H,13,15)(H,16,17)

InChIKey

DCAKUOVISGPERC-UHFFFAOYSA-N

Compound name

4-oxo-4-(phenacylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.08446 Da
Monoisotopic Mass: 1.3
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]+	236.091736	151.9
[M+Na]+	258.073678	156.6
[M-H]-	234.077184	153.6
[M+NH4]+	253.118283	167.9
[M+K]+	274.047618	154.8
[M+H-H2O]+	218.081720	145.2
[M+HCOO]-	280.082661	173.5
[M+CH3COO]-	294.098311	190.3
[M+Na-2H]-	256.059126	154.6
[M]+	235.08391142	151.8
[M]-	235.08500858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe