CID 81124

2-phenylamino-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₆H₁₁NO₂

SMILES

C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H

InChIKey

OPECBHGHSFBITB-UHFFFAOYSA-N

Compound name

2-anilinonaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 21
References: 331
Patents: 249.07898 Da
Monoisotopic Mass: 2.8
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]+	250.086256	152.7
[M+Na]+	272.068198	161.3
[M-H]-	248.071704	160.7
[M+NH4]+	267.112803	170.5
[M+K]+	288.042138	156.3
[M+H-H2O]+	232.076240	144.9
[M+HCOO]-	294.077181	176.6
[M+CH3COO]-	308.092831	165.6
[M+Na-2H]-	270.053646	160.3
[M]+	249.07843142	151.7
[M]-	249.07952858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe