CID 11087957

Dimethyl trans-2,3-dibromobutenedioate

Structural Information

Molecular Formula

C₆H₆Br₂O₄

SMILES

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

InChI

InChI=1S/C6H6Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3+

InChIKey

XMUOGQHVYZDUCF-ONEGZZNKSA-N

Compound name

dimethyl (E)-2,3-dibromobut-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 299.86328 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]+	300.87056	140.3
[M+Na]+	322.85250	150.1
[M-H]-	298.85600	144.3
[M+NH4]+	317.89710	158.9
[M+K]+	338.82644	135.9
[M+H-H2O]+	282.86054	147.7
[M+HCOO]-	344.86148	154.2
[M+CH3COO]-	358.87713	201.9
[M+Na-2H]-	320.83795	144.1
[M]+	299.86273	175.1
[M]-	299.86383	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe