CID 18016

Dibutyl azelate

Structural Information

Molecular Formula

C₁₇H₃₂O₄

SMILES

CCCCOC(=O)CCCCCCCC(=O)OCCCC

InChI

InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3

InChIKey

RISLXYINQFKFRL-UHFFFAOYSA-N

Compound name

dibutyl nonanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1444
Patents: 300.23007 Da
Monoisotopic Mass: 4.7
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]+	301.23735	179.2
[M+Na]+	323.21929	182.1
[M-H]-	299.22279	177.7
[M+NH4]+	318.26389	194.5
[M+K]+	339.19323	180.7
[M+H-H2O]+	283.22733	172.5
[M+HCOO]-	345.22827	198.8
[M+CH3COO]-	359.24392	206.6
[M+Na-2H]-	321.20474	178.0
[M]+	300.22952	187.7
[M]-	300.23062	187.7

Literature stripe

literature stripe

Patent stripe

patents stripe