CID 3018053

Butanoic acid, 3-oxo-, tetradecyl ester

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCCCCCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3
InChIKey
FUCMCKCYPNPVSS-UHFFFAOYSA-N
Compound name
tetradecyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

298.2508 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.258076 180.9
[M+Na]+ 321.240018 183.3
[M-H]- 297.243524 179.1
[M+NH4]+ 316.284623 196.2
[M+K]+ 337.213958 181.1
[M+H-H2O]+ 281.248060 174.1
[M+HCOO]- 343.249001 199.9
[M+CH3COO]- 357.264651 208.3
[M+Na-2H]- 319.225466 179.1
[M]+ 298.25025142 188.4
[M]- 298.25134858 188.4
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

patents stripe