CID 14866973

139194-80-2

Structural Information

Molecular Formula

C₇H₅Br₂NO₂

SMILES

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

InChI

InChI=1S/C7H5Br2NO2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,4H2

InChIKey

LUTXVMDOMLHNIX-UHFFFAOYSA-N

Compound name

1-bromo-3-(bromomethyl)-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 292.8687 Da
Monoisotopic Mass: 3.0
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]+	293.875976	144.8
[M+Na]+	315.857918	155.6
[M-H]-	291.861424	151.8
[M+NH4]+	310.902523	163.6
[M+K]+	331.831858	137.3
[M+H-H2O]+	275.865960	155.6
[M+HCOO]-	337.866901	162.6
[M+CH3COO]-	351.882551	198.2
[M+Na-2H]-	313.843366	152.8
[M]+	292.86815142	178.9
[M]-	292.86924858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe