CID 12541433

Alpha-phenylacetoacetamide

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

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

InChI

InChI=1S/C10H11NO2/c1-7(12)9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,13)

InChIKey

FBISRXJSJBLOHX-UHFFFAOYSA-N

Compound name

3-oxo-2-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 177.07898 Da
Monoisotopic Mass: 0.7
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]+	178.08626	138.1
[M+Na]+	200.06820	144.0
[M-H]-	176.07170	141.2
[M+NH4]+	195.11280	157.2
[M+K]+	216.04214	142.7
[M+H-H2O]+	160.07624	132.0
[M+HCOO]-	222.07718	160.6
[M+CH3COO]-	236.09283	183.4
[M+Na-2H]-	198.05365	141.2
[M]+	177.07843	136.2
[M]-	177.07953	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe