CID 317895

36875-34-0

Structural Information

Molecular Formula

C₆H₈BrFO₄

SMILES

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

InChI

InChI=1S/C6H8BrFO4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3

InChIKey

UOQPHRJOTAQHPN-UHFFFAOYSA-N

Compound name

dimethyl 2-bromo-3-fluorobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.959 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]+	242.96628	141.9
[M+Na]+	264.94822	152.1
[M-H]-	240.95172	143.8
[M+NH4]+	259.99282	162.7
[M+K]+	280.92216	143.9
[M+H-H2O]+	224.95626	141.3
[M+HCOO]-	286.95720	159.7
[M+CH3COO]-	300.97285	188.3
[M+Na-2H]-	262.93367	144.6
[M]+	241.95845	161.7
[M]-	241.95955	161.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.