CID 112982

63021-23-8

Structural Information

Molecular Formula

C₂₁H₄₀O₆

SMILES

CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C21H40O6/c1-3-5-14-24-16-18-26-20(22)12-10-8-7-9-11-13-21(23)27-19-17-25-15-6-4-2/h3-19H2,1-2H3

InChIKey

LOOYQSKMLPFZQX-UHFFFAOYSA-N

Compound name

bis(2-butoxyethyl) nonanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 388.2825 Da
Monoisotopic Mass: 4.4
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]+	389.28978	201.8
[M+Na]+	411.27172	202.7
[M-H]-	387.27522	199.2
[M+NH4]+	406.31632	210.2
[M+K]+	427.24566	201.4
[M+H-H2O]+	371.27976	193.7
[M+HCOO]-	433.28070	218.2
[M+CH3COO]-	447.29635	222.1
[M+Na-2H]-	409.25717	198.8
[M]+	388.28195	214.6
[M]-	388.28305	214.6

Literature stripe

literature stripe

Patent stripe

patents stripe