CID 5464551

1-amino-4,8-dihydroxy-5-nitroanthraquinone

Structural Information

Molecular Formula

C₁₄H₈N₂O₆

SMILES

C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])O)O

InChI

InChI=1S/C14H8N2O6/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16(21)22)10(12)14(11)20/h1-4,17-18H,15H2

InChIKey

IPJOWXGWQRTFMU-UHFFFAOYSA-N

Compound name

1-amino-4,8-dihydroxy-5-nitroanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 300.03824 Da
Monoisotopic Mass: 2.4
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]+	301.045516	158.3
[M+Na]+	323.027458	167.4
[M-H]-	299.030964	161.8
[M+NH4]+	318.072063	173.0
[M+K]+	339.001398	159.4
[M+H-H2O]+	283.035500	156.4
[M+HCOO]-	345.036441	178.3
[M+CH3COO]-	359.052091	198.4
[M+Na-2H]-	321.012906	165.2
[M]+	300.03769142	156.7
[M]-	300.03878858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe