CID 219464

Diethyl heptylmalonate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCCCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C14H26O4/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h12H,4-11H2,1-3H3

InChIKey

HIJIXCXMVYTMCY-UHFFFAOYSA-N

Compound name

diethyl 2-heptylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 231
Patents: 258.1831 Da
Monoisotopic Mass: 4.5
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]+	259.190376	165.7
[M+Na]+	281.172318	169.6
[M-H]-	257.175824	164.8
[M+NH4]+	276.216923	182.6
[M+K]+	297.146258	169.4
[M+H-H2O]+	241.180360	159.6
[M+HCOO]-	303.181301	185.3
[M+CH3COO]-	317.196951	198.5
[M+Na-2H]-	279.157766	164.9
[M]+	258.18255142	172.4
[M]-	258.18364858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe