CID 9835215

Dihexyl malonate

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

CCCCCCOC(=O)CC(=O)OCCCCCC

InChI

InChI=1S/C15H28O4/c1-3-5-7-9-11-18-14(16)13-15(17)19-12-10-8-6-4-2/h3-13H2,1-2H3

InChIKey

MQXAJNXSULJYCY-UHFFFAOYSA-N

Compound name

dihexyl propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1228
Patents: 272.19876 Da
Monoisotopic Mass: 4.8
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]+	273.20604	168.5
[M+Na]+	295.18798	175.8
[M+NH4]+	290.23258	173.3
[M+K]+	311.16192	170.3
[M-H]-	271.19148	165.8
[M+Na-2H]-	293.17343	168.5
[M]+	272.19821	168.3
[M]-	272.19931	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe