CID 546238

Myristyl neopentanoate

Structural Information

Molecular Formula
C19H38O2
SMILES
CCCCCCCCCCCCCCOC(=O)C(C)(C)C
InChI
InChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18(20)19(2,3)4/h5-17H2,1-4H3
InChIKey
DCWZELMIUJYGMS-UHFFFAOYSA-N
Compound name
tetradecyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

540
Patents

298.28717 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.294446 183.7
[M+Na]+ 321.276388 186.3
[M-H]- 297.279894 182.1
[M+NH4]+ 316.320993 199.5
[M+K]+ 337.250328 183.9
[M+H-H2O]+ 281.284430 177.6
[M+HCOO]- 343.285371 201.4
[M+CH3COO]- 357.301021 209.2
[M+Na-2H]- 319.261836 183.4
[M]+ 298.28662142 190.9
[M]- 298.28771858 190.9
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