CID 31271

Dioctyl adipate

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

InChI

InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey

NEHDRDVHPTWWFG-UHFFFAOYSA-N

Compound name

dioctyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 30
References: 26128
Patents: 370.30832 Da
Monoisotopic Mass: 7.4
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]+	371.31560	198.7
[M+Na]+	393.29754	204.6
[M+NH4]+	388.34214	209.6
[M+K]+	409.27148	197.4
[M-H]-	369.30104	195.6
[M+Na-2H]-	391.28299	196.9
[M]+	370.30777	198.2
[M]-	370.30887	198.2

Literature stripe

literature stripe

Patent stripe

patents stripe