CID 75561

Dibenzyl adipate

Structural Information

Molecular Formula

C₂₀H₂₂O₄

SMILES

C1=CC=C(C=C1)COC(=O)CCCCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

InChIKey

AEUORZZHALJMBM-UHFFFAOYSA-N

Compound name

dibenzyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 425
Patents: 326.1518 Da
Monoisotopic Mass: 3.6
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]+	327.159076	179.5
[M+Na]+	349.141018	183.3
[M-H]-	325.144524	184.9
[M+NH4]+	344.185623	192.6
[M+K]+	365.114958	180.1
[M+H-H2O]+	309.149060	170.4
[M+HCOO]-	371.150001	201.0
[M+CH3COO]-	385.165651	206.7
[M+Na-2H]-	347.126466	181.8
[M]+	326.15125142	183.4
[M]-	326.15234858	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe