CID 50998401

2-bromo-3,6-difluoroiodobenzene

Structural Information

Molecular Formula

C₆H₂BrF₂I

SMILES

C1=CC(=C(C(=C1F)Br)I)F

InChI

InChI=1S/C6H2BrF2I/c7-5-3(8)1-2-4(9)6(5)10/h1-2H

InChIKey

NIPLHDTUPBKEOX-UHFFFAOYSA-N

Compound name

2-bromo-1,4-difluoro-3-iodobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.83527 Da
Monoisotopic Mass: 3.5
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]+	318.84255	137.5
[M+Na]+	340.82449	144.8
[M-H]-	316.82799	135.7
[M+NH4]+	335.86909	155.6
[M+K]+	356.79843	139.5
[M+H-H2O]+	300.83253	133.4
[M+HCOO]-	362.83347	153.5
[M+CH3COO]-	376.84912	192.6
[M+Na-2H]-	338.80994	133.4
[M]+	317.83472	150.6
[M]-	317.83582	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.