CID 21951878

Methyl 4-bromo-3-fluorobenzoate

Structural Information

Molecular Formula

C₈H₆BrFO₂

SMILES

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

InChI

InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3

InChIKey

WDAFDKXHLVMFKA-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 564
Patents: 231.95352 Da
Monoisotopic Mass: 2.6
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]+	232.96080	140.2
[M+Na]+	254.94274	143.5
[M+NH4]+	249.98734	144.5
[M+K]+	270.91668	143.7
[M-H]-	230.94624	139.4
[M+Na-2H]-	252.92819	143.3
[M]+	231.95297	139.2
[M]-	231.95407	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe