CID 96189

Di-sec-butyl adipate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCC(C)OC(=O)CCCCC(=O)OC(C)CC

InChI

InChI=1S/C14H26O4/c1-5-11(3)17-13(15)9-7-8-10-14(16)18-12(4)6-2/h11-12H,5-10H2,1-4H3

InChIKey

MIICPMNQUSMWGD-UHFFFAOYSA-N

Compound name

dibutan-2-yl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 258.1831 Da
Monoisotopic Mass: 3.2
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]+	259.190376	165.6
[M+Na]+	281.172318	169.3
[M-H]-	257.175824	164.8
[M+NH4]+	276.216923	182.4
[M+K]+	297.146258	169.7
[M+H-H2O]+	241.180360	159.7
[M+HCOO]-	303.181301	184.2
[M+CH3COO]-	317.196951	199.4
[M+Na-2H]-	279.157766	163.6
[M]+	258.18255142	171.7
[M]-	258.18364858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe