CID 140413

18719-43-2

Structural Information

Molecular Formula

C₁₀H₁₇ClO₄

SMILES

CCOC(=O)C(CCCCl)C(=O)OCC

InChI

InChI=1S/C10H17ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3

InChIKey

WUOPYKKJFZHTRA-UHFFFAOYSA-N

Compound name

diethyl 2-(3-chloropropyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 236.08154 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]+	237.08882	151.2
[M+Na]+	259.07076	157.6
[M-H]-	235.07426	151.1
[M+NH4]+	254.11536	169.9
[M+K]+	275.04470	156.2
[M+H-H2O]+	219.07880	147.0
[M+HCOO]-	281.07974	167.8
[M+CH3COO]-	295.09539	190.3
[M+Na-2H]-	257.05621	152.3
[M]+	236.08099	158.3
[M]-	236.08209	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe