CID 170716

42987-34-8

Structural Information

Molecular Formula

C₂₀H₁₂ClNO₄

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4=CC=C(C=C4)Cl)N

InChI

InChI=1S/C20H12ClNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2

InChIKey

NLVZWCVHFAZLLL-UHFFFAOYSA-N

Compound name

1-amino-2-(4-chlorophenoxy)-4-hydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 365.04547 Da
Monoisotopic Mass: 5.1
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]+	366.052746	181.5
[M+Na]+	388.034688	192.9
[M-H]-	364.038194	189.2
[M+NH4]+	383.079293	196.0
[M+K]+	404.008628	186.1
[M+H-H2O]+	348.042730	173.9
[M+HCOO]-	410.043671	197.0
[M+CH3COO]-	424.059321	192.7
[M+Na-2H]-	386.020136	185.3
[M]+	365.04492142	184.8
[M]-	365.04601858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe