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

6439
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

literature stripe

Patent stripe

patents stripe