CID 69637

Diethyl bromomalonate

Structural Information

Molecular Formula

C₇H₁₁BrO₄

SMILES

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

InChI

InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

InChIKey

FNJVDWXUKLTFFL-UHFFFAOYSA-N

Compound name

diethyl 2-bromopropanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2172
Patents: 237.98407 Da
Monoisotopic Mass: 1.8
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]+	238.99135	142.8
[M+Na]+	260.97329	152.9
[M-H]-	236.97679	145.8
[M+NH4]+	256.01789	163.9
[M+K]+	276.94723	144.4
[M+H-H2O]+	220.98133	142.9
[M+HCOO]-	282.98227	162.2
[M+CH3COO]-	296.99792	187.7
[M+Na-2H]-	258.95874	146.9
[M]+	237.98352	164.8
[M]-	237.98462	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe