CID 21619272

2-acetoxy-5-nitrobenzyl chloride

Structural Information

Molecular Formula

C₉H₈ClNO₄

SMILES

CC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])CCl

InChI

InChI=1S/C9H8ClNO4/c1-6(12)15-9-3-2-8(11(13)14)4-7(9)5-10/h2-4H,5H2,1H3

InChIKey

XLEUIPVVUKAVGL-UHFFFAOYSA-N

Compound name

[2-(chloromethyl)-4-nitrophenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 229.01419 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]+	230.02147	143.0
[M+Na]+	252.00341	156.8
[M+NH4]+	247.04801	150.7
[M+K]+	267.97735	153.6
[M-H]-	228.00691	145.5
[M+Na-2H]-	249.98886	148.9
[M]+	229.01364	145.8
[M]-	229.01474	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe