CID 66478

81-44-7

Structural Information

Molecular Formula

C₂₁H₁₂BrNO₃

SMILES

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

InChI

InChI=1S/C21H12BrNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)

InChIKey

JKRCBOYQTINLRS-UHFFFAOYSA-N

Compound name

N-(4-bromo-9,10-dioxoanthracen-1-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 60
Patents: 405.00006 Da
Monoisotopic Mass: 4.9
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]+	406.007336	186.2
[M+Na]+	427.989278	196.8
[M-H]-	403.992784	196.7
[M+NH4]+	423.033883	201.9
[M+K]+	443.963218	184.2
[M+H-H2O]+	387.997320	183.5
[M+HCOO]-	449.998261	204.2
[M+CH3COO]-	464.013911	198.2
[M+Na-2H]-	425.974726	191.6
[M]+	404.99951142	204.4
[M]-	405.00060858	204.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe