CID 103493

51575-86-1

Structural Information

Molecular Formula

C₆H₈Br₂O₄

SMILES

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

InChI

InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3

InChIKey

XQBOXCHKENCESQ-UHFFFAOYSA-N

Compound name

dimethyl 2,3-dibromobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 301.87894 Da
Monoisotopic Mass: 1.7
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]+	302.886216	142.1
[M+Na]+	324.868158	151.6
[M-H]-	300.871664	146.1
[M+NH4]+	319.912763	160.6
[M+K]+	340.842098	137.8
[M+H-H2O]+	284.876200	149.4
[M+HCOO]-	346.877141	155.8
[M+CH3COO]-	360.892791	203.0
[M+Na-2H]-	322.853606	145.8
[M]+	301.87839142	177.5
[M]-	301.87948858	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe