CID 88001

1-anilino-4-hydroxyanthraquinone

Structural Information

Molecular Formula

C₂₀H₁₃NO₃

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C20H13NO3/c22-16-11-10-15(21-12-6-2-1-3-7-12)17-18(16)20(24)14-9-5-4-8-13(14)19(17)23/h1-11,21-22H

InChIKey

ZNQIAQXHADXXQI-UHFFFAOYSA-N

Compound name

1-anilino-4-hydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1427
Patents: 315.08954 Da
Monoisotopic Mass: 5.6
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]+	316.09682	169.8
[M+Na]+	338.07876	178.9
[M-H]-	314.08226	177.5
[M+NH4]+	333.12336	185.2
[M+K]+	354.05270	172.7
[M+H-H2O]+	298.08680	161.2
[M+HCOO]-	360.08774	190.4
[M+CH3COO]-	374.10339	181.2
[M+Na-2H]-	336.06421	176.5
[M]+	315.08899	169.2
[M]-	315.09009	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe