CID 88384

Diethyl dichloromalonate

Structural Information

Molecular Formula

C₇H₁₀Cl₂O₄

SMILES

CCOC(=O)C(C(=O)OCC)(Cl)Cl

InChI

InChI=1S/C7H10Cl2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3

InChIKey

QVRUXRSUYSWFJN-UHFFFAOYSA-N

Compound name

diethyl 2,2-dichloropropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 135
Patents: 227.99562 Da
Monoisotopic Mass: 2.2
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]+	229.00290	141.0
[M+Na]+	250.98484	149.7
[M-H]-	226.98834	141.4
[M+NH4]+	246.02944	160.6
[M+K]+	266.95878	147.4
[M+H-H2O]+	210.99288	138.8
[M+HCOO]-	272.99382	153.2
[M+CH3COO]-	287.00947	185.5
[M+Na-2H]-	248.97029	145.3
[M]+	227.99507	148.0
[M]-	227.99617	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe