CID 13555597

446-47-9

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

BTIXPTNTJSUTHH-UHFFFAOYSA-N

Compound name

1-bromo-2-(fluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 187.96368 Da
Monoisotopic Mass: 2.8
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]+	188.97096	129.1
[M+Na]+	210.95290	141.5
[M-H]-	186.95640	134.5
[M+NH4]+	205.99750	152.6
[M+K]+	226.92684	130.8
[M+H-H2O]+	170.96094	129.3
[M+HCOO]-	232.96188	150.8
[M+CH3COO]-	246.97753	180.1
[M+Na-2H]-	208.93835	138.0
[M]+	187.96313	146.2
[M]-	187.96423	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe