CID 3018056

70979-67-8

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Br)NCCO

InChI

InChI=1S/C12H10BrNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2

InChIKey

HDSDCAIGBJRBMZ-UHFFFAOYSA-N

Compound name

2-bromo-3-(2-hydroxyethylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.9844 Da
Monoisotopic Mass: 1.9
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]+	295.991676	154.1
[M+Na]+	317.973618	165.7
[M-H]-	293.977124	160.1
[M+NH4]+	313.018223	173.5
[M+K]+	333.947558	153.5
[M+H-H2O]+	277.981660	153.5
[M+HCOO]-	339.982601	173.8
[M+CH3COO]-	353.998251	199.2
[M+Na-2H]-	315.959066	160.8
[M]+	294.98385142	172.7
[M]-	294.98494858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.