CID 97890596

1208405-18-8

Structural Information

Molecular Formula

C₇H₄BrF₂NO₂

SMILES

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

InChI

InChI=1S/C7H4BrF2NO2/c8-3-4-5(9)1-2-6(7(4)10)11(12)13/h1-2H,3H2

InChIKey

XENWYBOBVSNBRA-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-1,3-difluoro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.93935 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]+	251.946626	142.8
[M+Na]+	273.928568	155.7
[M-H]-	249.932074	147.4
[M+NH4]+	268.973173	163.3
[M+K]+	289.902508	140.6
[M+H-H2O]+	233.936610	145.5
[M+HCOO]-	295.937551	164.5
[M+CH3COO]-	309.953201	185.9
[M+Na-2H]-	271.914016	150.1
[M]+	250.93880142	159.0
[M]-	250.93989858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe