CID 689071

70978-54-0

Structural Information

Molecular Formula

C₈H₆BrNO₄

SMILES

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

InChI

InChI=1S/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

InChIKey

CLNIBJASCGZXHH-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 258.94803 Da
Monoisotopic Mass: 2.3
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]+	259.95531	146.2
[M+Na]+	281.93725	149.5
[M+NH4]+	276.98185	149.8
[M+K]+	297.91119	153.3
[M-H]-	257.94075	146.6
[M+Na-2H]-	279.92270	148.0
[M]+	258.94748	145.4
[M]-	258.94858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe