CID 100667

4-nitrophenyl bromoacetate

Structural Information

Molecular Formula

C₈H₆BrNO₄

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CBr

InChI

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

InChIKey

HVNXGOPARVAZNX-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 226
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]+	259.955306	146.0
[M+Na]+	281.937248	156.4
[M-H]-	257.940754	152.4
[M+NH4]+	276.981853	165.5
[M+K]+	297.911188	142.8
[M+H-H2O]+	241.945290	149.6
[M+HCOO]-	303.946231	168.9
[M+CH3COO]-	317.961881	184.3
[M+Na-2H]-	279.922696	154.3
[M]+	258.94748142	165.2
[M]-	258.94857858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe