CID 7784

Dibutyl adipate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCCCOC(=O)CCCCC(=O)OCCCC

InChI

InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3

InChIKey

XTJFFFGAUHQWII-UHFFFAOYSA-N

Compound name

dibutyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 44881
Patents: 258.1831 Da
Monoisotopic Mass: 3.1
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]+	259.19038	165.5
[M+Na]+	281.17232	169.6
[M-H]-	257.17582	164.5
[M+NH4]+	276.21692	182.4
[M+K]+	297.14626	168.9
[M+H-H2O]+	241.18036	159.3
[M+HCOO]-	303.18130	186.1
[M+CH3COO]-	317.19695	197.6
[M+Na-2H]-	279.15777	165.9
[M]+	258.18255	172.8
[M]-	258.18365	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe