CID 4349919

Malonic acid bis-(2-chloro-ethyl) ester

Structural Information

Molecular Formula

C₇H₁₀Cl₂O₄

SMILES

C(CCl)OC(=O)CC(=O)OCCCl

InChI

InChI=1S/C7H10Cl2O4/c8-1-3-12-6(10)5-7(11)13-4-2-9/h1-5H2

InChIKey

GGIGJDDNQAQHQE-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 227.99562 Da
Monoisotopic Mass: 1.4
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]+	229.002896	141.5
[M+Na]+	250.984838	149.8
[M-H]-	226.988344	141.4
[M+NH4]+	246.029443	161.0
[M+K]+	266.958778	147.0
[M+H-H2O]+	210.992880	138.7
[M+HCOO]-	272.993821	155.2
[M+CH3COO]-	287.009471	185.2
[M+Na-2H]-	248.970286	144.9
[M]+	227.99507142	149.0
[M]-	227.99616858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe