CID 86775235

Methyl 4-bromo-3,5-difluorobenzoate

Structural Information

Molecular Formula

C₈H₅BrF₂O₂

SMILES

COC(=O)C1=CC(=C(C(=C1)F)Br)F

InChI

InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3

InChIKey

LJDAUJSNGVTBGT-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 249.9441 Da
Monoisotopic Mass: 2.7
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]+	250.95138	147.6
[M+Na]+	272.93332	150.3
[M+NH4]+	267.97792	151.0
[M+K]+	288.90726	150.4
[M-H]-	248.93682	145.4
[M+Na-2H]-	270.91877	149.4
[M]+	249.94355	146.0
[M]-	249.94465	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe