CID 11587218

100476-78-6

Structural Information

Molecular Formula

C₁₃H₂₃ClO₄

SMILES

CCOC(=O)C(CCCCCCCl)C(=O)OCC

InChI

InChI=1S/C13H23ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10-14/h11H,3-10H2,1-2H3

InChIKey

KKWXQWZHJAPIMT-UHFFFAOYSA-N

Compound name

diethyl 2-(6-chlorohexyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 278.12848 Da
Monoisotopic Mass: 3.7
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]+	279.13576	165.3
[M+Na]+	301.11770	170.5
[M-H]-	277.12120	164.7
[M+NH4]+	296.16230	182.3
[M+K]+	317.09164	168.3
[M+H-H2O]+	261.12574	160.5
[M+HCOO]-	323.12668	180.9
[M+CH3COO]-	337.14233	199.2
[M+Na-2H]-	299.10315	164.8
[M]+	278.12793	173.6
[M]-	278.12903	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe