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

7410
Patents

356.29266 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 196.8
[M+Na]+ 379.28188 198.4
[M-H]- 355.28538 194.8
[M+NH4]+ 374.32648 200.8
[M+K]+ 395.25582 196.5
[M+H-H2O]+ 339.28992 190.1
[M+HCOO]- 401.29086 209.7
[M+CH3COO]- 415.30651 218.7
[M+Na-2H]- 377.26733 194.5
[M]+ 356.29211 206.3
[M]- 356.29321 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.