CID 45790368

1020058-47-2

Structural Information

Molecular Formula

C₁₁H₁₀BrFO₃

SMILES

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

InChI

InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3

InChIKey

XODIHCQWLRSGQI-UHFFFAOYSA-N

Compound name

ethyl 3-(5-bromo-2-fluorophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 287.97974 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]+	288.98702	153.3
[M+Na]+	310.96896	164.6
[M-H]-	286.97246	158.4
[M+NH4]+	306.01356	172.7
[M+K]+	326.94290	154.0
[M+H-H2O]+	270.97700	152.1
[M+HCOO]-	332.97794	172.6
[M+CH3COO]-	346.99359	197.2
[M+Na-2H]-	308.95441	157.0
[M]+	287.97919	173.4
[M]-	287.98029	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe