CID 13751905

Penilloaldehyde

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

C1=CC=C(C=C1)CC(=O)NCC=O

InChI

InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)

InChIKey

ZBDOVHVJWVWSPQ-UHFFFAOYSA-N

Compound name

N-(2-oxoethyl)-2-phenylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 137
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	137.1
[M+Na]+	200.06820	143.5
[M-H]-	176.07170	140.5
[M+NH4]+	195.11280	156.7
[M+K]+	216.04214	141.6
[M+H-H2O]+	160.07624	130.8
[M+HCOO]-	222.07718	162.2
[M+CH3COO]-	236.09283	181.6
[M+Na-2H]-	198.05365	143.8
[M]+	177.07843	137.3
[M]-	177.07953	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe