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

2
Annotation Hits: 0
References: 1156
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]+	273.206036	170.1
[M+Na]+	295.187978	173.8
[M-H]-	271.191484	168.9
[M+NH4]+	290.232583	186.4
[M+K]+	311.161918	172.9
[M+H-H2O]+	255.196020	163.7
[M+HCOO]-	317.196961	190.3
[M+CH3COO]-	331.212611	200.6
[M+Na-2H]-	293.173426	169.9
[M]+	272.19821142	177.8
[M]-	272.19930858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe