CID 5490622

Einecs 275-435-4

Structural Information

Molecular Formula

C₂₁H₁₅N₃O₆

SMILES

COC1=CC=CC=C1NC2=C3C(=C(C=C2)N)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O6/c1-30-15-5-3-2-4-11(15)23-12-7-6-10(22)16-17(12)21(27)19-14(25)9-8-13(24(28)29)18(19)20(16)26/h2-9,23,25H,22H2,1H3

InChIKey

BKWLXQMMPYJEDE-UHFFFAOYSA-N

Compound name

1-amino-5-hydroxy-4-(2-methoxyanilino)-8-nitroanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 405.0961 Da
Monoisotopic Mass: 4.3
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]+	406.103376	189.1
[M+Na]+	428.085318	195.9
[M-H]-	404.088824	196.4
[M+NH4]+	423.129923	199.1
[M+K]+	444.059258	187.6
[M+H-H2O]+	388.093360	183.9
[M+HCOO]-	450.094301	209.9
[M+CH3COO]-	464.109951	224.6
[M+Na-2H]-	426.070766	195.2
[M]+	405.09555142	188.5
[M]-	405.09664858	188.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.