CID 463010

Cni h1894

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

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

InChI

InChI=1S/C10H11NO2/c1-6(12)8-3-9(7(2)13)5-10(11)4-8/h3-5H,11H2,1-2H3

InChIKey

XUVYQFMQZZYSLO-UHFFFAOYSA-N

Compound name

1-(3-acetyl-5-aminophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 150
Patents: 177.07898 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]+	178.08626	136.5
[M+Na]+	200.06820	144.5
[M-H]-	176.07170	140.3
[M+NH4]+	195.11280	156.3
[M+K]+	216.04214	142.8
[M+H-H2O]+	160.07624	130.8
[M+HCOO]-	222.07718	160.0
[M+CH3COO]-	236.09283	184.9
[M+Na-2H]-	198.05365	139.5
[M]+	177.07843	136.0
[M]-	177.07953	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe