CID 53403397

1260640-04-7

Structural Information

Molecular Formula

C₇H₄BrF₂NO₂

SMILES

C1=C(C(=CC(=C1F)[N+](=O)[O-])F)CBr

InChI

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

InChIKey

OMRVJTGLMGTMBA-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2,5-difluoro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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]+	251.94663	142.8
[M+Na]+	273.92857	155.7
[M-H]-	249.93207	147.4
[M+NH4]+	268.97317	163.3
[M+K]+	289.90251	140.6
[M+H-H2O]+	233.93661	145.5
[M+HCOO]-	295.93755	164.5
[M+CH3COO]-	309.95320	185.9
[M+Na-2H]-	271.91402	150.1
[M]+	250.93880	159.0
[M]-	250.93990	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe