CID 16205119

1-amino-4-hydroxy-5,8-bis(methylamino)anthraquinone

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₃

SMILES

CNC1=C2C(=C(C=C1)NC)C(=O)C3=C(C=CC(=C3C2=O)N)O

InChI

InChI=1S/C16H15N3O3/c1-18-8-4-5-9(19-2)13-12(8)15(21)11-7(17)3-6-10(20)14(11)16(13)22/h3-6,18-20H,17H2,1-2H3

InChIKey

FOTVEZWKOYVUKP-UHFFFAOYSA-N

Compound name

1-amino-4-hydroxy-5,8-bis(methylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.11133 Da
Monoisotopic Mass: 2.9
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]+	298.118606	164.9
[M+Na]+	320.100548	174.6
[M-H]-	296.104054	169.7
[M+NH4]+	315.145153	181.4
[M+K]+	336.074488	169.9
[M+H-H2O]+	280.108590	158.1
[M+HCOO]-	342.109531	186.8
[M+CH3COO]-	356.125181	214.2
[M+Na-2H]-	318.085996	169.9
[M]+	297.11078142	164.3
[M]-	297.11187858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.