CID 16300

Diethyl pimelate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCOC(=O)CCCCCC(=O)OCC

InChI

InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3

InChIKey

LKKOGZVQGQUVHF-UHFFFAOYSA-N

Compound name

diethyl heptanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 753
Patents: 216.13615 Da
Monoisotopic Mass: 1.9
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]+	217.14343	151.5
[M+Na]+	239.12537	156.9
[M-H]-	215.12887	151.1
[M+NH4]+	234.16997	170.2
[M+K]+	255.09931	157.0
[M+H-H2O]+	199.13341	145.9
[M+HCOO]-	261.13435	173.1
[M+CH3COO]-	275.15000	188.7
[M+Na-2H]-	237.11082	153.5
[M]+	216.13560	157.7
[M]-	216.13670	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe