CID 12844396

3-bromobenzyl fluoride

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)CF

InChI

InChI=1S/C7H6BrF/c8-7-3-1-2-6(4-7)5-9/h1-4H,5H2

InChIKey

MHHSSQKXFRACNN-UHFFFAOYSA-N

Compound name

1-bromo-3-(fluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 187.96368 Da
Monoisotopic Mass: 3.1
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]+	188.970956	129.1
[M+Na]+	210.952898	141.5
[M-H]-	186.956404	134.5
[M+NH4]+	205.997503	152.6
[M+K]+	226.926838	130.8
[M+H-H2O]+	170.960940	129.3
[M+HCOO]-	232.961881	150.8
[M+CH3COO]-	246.977531	180.1
[M+Na-2H]-	208.938346	138.0
[M]+	187.96313142	146.2
[M]-	187.96422858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe