CID 7592

Acetoacetanilide

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

CC(=O)CC(=O)NC1=CC=CC=C1

InChI

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

InChIKey

DYRDKSSFIWVSNM-UHFFFAOYSA-N

Compound name

3-oxo-N-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 28
References: 11255
Patents: 177.07898 Da
Monoisotopic Mass: 1.5
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]+	178.086256	137.5
[M+Na]+	200.068198	143.7
[M-H]-	176.071704	141.1
[M+NH4]+	195.112803	157.0
[M+K]+	216.042138	142.3
[M+H-H2O]+	160.076240	131.3
[M+HCOO]-	222.077181	161.7
[M+CH3COO]-	236.092831	182.5
[M+Na-2H]-	198.053646	143.0
[M]+	177.07843142	137.1
[M]-	177.07952858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe