CID 14597898

40466-95-3

Structural Information

Molecular Formula

C₆H₃BrN₂O₅

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])Br

InChI

InChI=1S/C6H3BrN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H

InChIKey

CPSWRWYMQBAIDX-UHFFFAOYSA-N

Compound name

4-bromo-2,6-dinitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 261.92252 Da
Monoisotopic Mass: 1.8
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]+	262.929796	146.8
[M+Na]+	284.911738	157.2
[M-H]-	260.915244	152.3
[M+NH4]+	279.956343	164.4
[M+K]+	300.885678	139.3
[M+H-H2O]+	244.919780	154.1
[M+HCOO]-	306.920721	169.5
[M+CH3COO]-	320.936371	179.7
[M+Na-2H]-	282.897186	156.0
[M]+	261.92197142	162.9
[M]-	261.92306858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe