CID 367791

Nsc637733

Structural Information

Molecular Formula

C₁₆H₁₀BrNO₂

SMILES

C1=CC=C2C(=C1)C(=CC(=O)C2=O)NC3=CC=C(C=C3)Br

InChI

InChI=1S/C16H10BrNO2/c17-10-5-7-11(8-6-10)18-14-9-15(19)16(20)13-4-2-1-3-12(13)14/h1-9,18H

InChIKey

KUPUNXIKYHJSFU-UHFFFAOYSA-N

Compound name

4-(4-bromoanilino)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 326.9895 Da
Monoisotopic Mass: 3.4
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]+	327.99678	164.6
[M+Na]+	349.97872	176.1
[M-H]-	325.98222	174.8
[M+NH4]+	345.02332	183.0
[M+K]+	365.95266	163.6
[M+H-H2O]+	309.98676	163.0
[M+HCOO]-	371.98770	185.6
[M+CH3COO]-	386.00335	178.6
[M+Na-2H]-	347.96417	171.8
[M]+	326.98895	182.5
[M]-	326.99005	182.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.