CID 69427

Diethyl dibromomalonate

Structural Information

Molecular Formula

C₇H₁₀Br₂O₄

SMILES

CCOC(=O)C(C(=O)OCC)(Br)Br

InChI

InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3

InChIKey

PFZYFZRUPFUEOB-UHFFFAOYSA-N

Compound name

diethyl 2,2-dibromopropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 279
Patents: 315.8946 Da
Monoisotopic Mass: 2.4
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]+	316.90188	146.8
[M+Na]+	338.88382	156.7
[M-H]-	314.88732	150.8
[M+NH4]+	333.92842	165.2
[M+K]+	354.85776	142.3
[M+H-H2O]+	298.89186	154.4
[M+HCOO]-	360.89280	160.6
[M+CH3COO]-	374.90845	204.1
[M+Na-2H]-	336.86927	152.5
[M]+	315.89405	183.2
[M]-	315.89515	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe