CID 317896

Diethyl 2-bromo-3-fluorosuccinate

Structural Information

Molecular Formula

C₈H₁₂BrFO₄

SMILES

CCOC(=O)C(C(C(=O)OCC)Br)F

InChI

InChI=1S/C8H12BrFO4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3

InChIKey

GGXJBZZXMDFAST-UHFFFAOYSA-N

Compound name

diethyl 2-bromo-3-fluorobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 269.9903 Da
Monoisotopic Mass: 2.0
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]+	270.99758	151.5
[M+Na]+	292.97952	160.9
[M-H]-	268.98302	152.9
[M+NH4]+	288.02412	171.1
[M+K]+	308.95346	152.1
[M+H-H2O]+	252.98756	150.5
[M+HCOO]-	314.98850	168.5
[M+CH3COO]-	329.00415	193.9
[M+Na-2H]-	290.96497	153.1
[M]+	269.98975	171.9
[M]-	269.99085	171.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.