CID 98041700

1427423-36-6

Structural Information

Molecular Formula

C₉H₈BrFO₃

SMILES

COC1=C(C=CC(=C1F)Br)C(=O)OC

InChI

InChI=1S/C9H8BrFO3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,1-2H3

InChIKey

FYPUAXRUPIAFCZ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-fluoro-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 261.96408 Da
Monoisotopic Mass: 2.5
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]+	262.97136	147.8
[M+Na]+	284.95330	150.7
[M+NH4]+	279.99790	151.3
[M+K]+	300.92724	151.3
[M-H]-	260.95680	146.4
[M+Na-2H]-	282.93875	149.8
[M]+	261.96353	146.5
[M]-	261.96463	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe