CID 98900

Dimethyl dibromomalonate

Structural Information

Molecular Formula

C₅H₆Br₂O₄

SMILES

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

InChI

InChI=1S/C5H6Br2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3

InChIKey

UWZGBUTYDAIEAS-UHFFFAOYSA-N

Compound name

dimethyl 2,2-dibromopropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 287.86328 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]+	288.87056	138.5
[M+Na]+	310.85250	149.0
[M-H]-	286.85600	142.7
[M+NH4]+	305.89710	157.7
[M+K]+	326.82644	135.0
[M+H-H2O]+	270.86054	146.4
[M+HCOO]-	332.86148	152.8
[M+CH3COO]-	346.87713	199.6
[M+Na-2H]-	308.83795	145.0
[M]+	287.86273	174.3
[M]-	287.86383	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe