CID 160200

Neopentyl glycol dicaprylate

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC

InChI

InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3

InChIKey

WFXHUBZUIFLWCV-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-octanoyloxypropyl) octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7452
Patents: 356.29266 Da
Monoisotopic Mass: 7.2
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]+	357.299936	196.8
[M+Na]+	379.281878	198.4
[M-H]-	355.285384	194.8
[M+NH4]+	374.326483	200.8
[M+K]+	395.255818	196.5
[M+H-H2O]+	339.289920	190.1
[M+HCOO]-	401.290861	209.7
[M+CH3COO]-	415.306511	218.7
[M+Na-2H]-	377.267326	194.5
[M]+	356.29211142	206.3
[M]-	356.29320858	206.3

Literature stripe

literature stripe

Patent stripe

patents stripe