CID 162356669

Schembl25674002

Structural Information

Molecular Formula

C₁₀H₈BrFO₃

SMILES

COC(=O)CC(=O)C1=C(C=CC=C1Br)F

InChI

InChI=1S/C10H8BrFO3/c1-15-9(14)5-8(13)10-6(11)3-2-4-7(10)12/h2-4H,5H2,1H3

InChIKey

NIRXLYLYISCLLF-UHFFFAOYSA-N

Compound name

methyl 3-(2-bromo-6-fluorophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 273.96408 Da
Monoisotopic Mass: 2.4
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]+	274.97136	148.5
[M+Na]+	296.95330	160.3
[M-H]-	272.95680	153.8
[M+NH4]+	291.99790	168.5
[M+K]+	312.92724	149.9
[M+H-H2O]+	256.96134	147.6
[M+HCOO]-	318.96228	168.2
[M+CH3COO]-	332.97793	194.4
[M+Na-2H]-	294.93875	152.8
[M]+	273.96353	168.3
[M]-	273.96463	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe