CID 271551

4-bromo-2-nitrophenylacetic acid

Structural Information

Molecular Formula

C₈H₆BrNO₄

SMILES

C1=CC(=C(C=C1Br)[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C8H6BrNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)

InChIKey

LBZPHZBNFDOCCR-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-nitrophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 220
Patents: 258.94803 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]+	259.95531	145.4
[M+Na]+	281.93725	156.0
[M-H]-	257.94075	150.7
[M+NH4]+	276.98185	164.3
[M+K]+	297.91119	141.5
[M+H-H2O]+	241.94529	149.2
[M+HCOO]-	303.94623	166.8
[M+CH3COO]-	317.96188	183.4
[M+Na-2H]-	279.92270	152.6
[M]+	258.94748	163.2
[M]-	258.94858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe