CID 7021026

2,4-dinitrobenzyl bromide

Structural Information

Molecular Formula

C₇H₅BrN₂O₄

SMILES

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

InChI

InChI=1S/C7H5BrN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2

InChIKey

ZDBJFAWRZSOCMM-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 259.94327 Da
Monoisotopic Mass: 2.2
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]+	260.95055	150.1
[M+Na]+	282.93249	160.1
[M-H]-	258.93599	156.5
[M+NH4]+	277.97709	168.4
[M+K]+	298.90643	142.5
[M+H-H2O]+	242.94053	157.3
[M+HCOO]-	304.94147	173.8
[M+CH3COO]-	318.95712	182.3
[M+Na-2H]-	280.91794	159.5
[M]+	259.94272	166.8
[M]-	259.94382	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe