CID 7015321

4-nitrobenzyl bromoacetate

Structural Information

Molecular Formula

C₉H₈BrNO₄

SMILES

C1=CC(=CC=C1COC(=O)CBr)[N+](=O)[O-]

InChI

InChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2

InChIKey

ADHFTAKIDKDGBV-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 272.96368 Da
Monoisotopic Mass: 2.5
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]+	273.97096	150.7
[M+Na]+	295.95290	153.6
[M+NH4]+	290.99750	154.4
[M+K]+	311.92684	156.5
[M-H]-	271.95640	151.4
[M+Na-2H]-	293.93835	153.1
[M]+	272.96313	149.9
[M]-	272.96423	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe