CID 79385

Diethyl hexylmalonate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C13H24O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h11H,4-10H2,1-3H3

InChIKey

HSHMTDVEKPAEGS-UHFFFAOYSA-N

Compound name

diethyl 2-hexylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 244.16747 Da
Monoisotopic Mass: 4.0
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]+	245.17475	161.0
[M+Na]+	267.15669	165.4
[M-H]-	243.16019	160.3
[M+NH4]+	262.20129	178.5
[M+K]+	283.13063	165.4
[M+H-H2O]+	227.16473	155.2
[M+HCOO]-	289.16567	181.0
[M+CH3COO]-	303.18132	195.5
[M+Na-2H]-	265.14214	160.7
[M]+	244.16692	167.3
[M]-	244.16802	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe