CID 5271583

Dimethyl 2-bromo-3-fluoropentanedioate

Structural Information

Molecular Formula

C₇H₁₀BrFO₄

SMILES

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

InChI

InChI=1S/C7H10BrFO4/c1-12-5(10)3-4(9)6(8)7(11)13-2/h4,6H,3H2,1-2H3

InChIKey

LBJGDHOVYGUFSH-UHFFFAOYSA-N

Compound name

dimethyl 2-bromo-3-fluoropentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.97466 Da
Monoisotopic Mass: 1.2
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]+	256.98194	146.7
[M+Na]+	278.96388	156.5
[M-H]-	254.96738	148.4
[M+NH4]+	274.00848	166.9
[M+K]+	294.93782	148.0
[M+H-H2O]+	238.97192	145.9
[M+HCOO]-	300.97286	164.1
[M+CH3COO]-	314.98851	191.1
[M+Na-2H]-	276.94933	148.9
[M]+	255.97411	166.8
[M]-	255.97521	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.