CID 577464

1-(4-amino-phenyl)-2-phenyl-ethane-1,2-dione

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C14H11NO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H,15H2

InChIKey

JHBUKUKCTQDSAN-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-2-phenylethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 49
Patents: 225.07898 Da
Monoisotopic Mass: 2.7
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]+	226.086256	149.1
[M+Na]+	248.068198	155.7
[M-H]-	224.071704	155.5
[M+NH4]+	243.112803	166.1
[M+K]+	264.042138	152.3
[M+H-H2O]+	208.076240	141.7
[M+HCOO]-	270.077181	172.7
[M+CH3COO]-	284.092831	191.6
[M+Na-2H]-	246.053646	153.4
[M]+	225.07843142	147.1
[M]-	225.07952858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe