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

16
Patents

298.2508 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 180.9
[M+Na]+ 321.24002 183.3
[M-H]- 297.24352 179.1
[M+NH4]+ 316.28462 196.2
[M+K]+ 337.21396 181.1
[M+H-H2O]+ 281.24806 174.1
[M+HCOO]- 343.24900 199.9
[M+CH3COO]- 357.26465 208.3
[M+Na-2H]- 319.22547 179.1
[M]+ 298.25025 188.4
[M]- 298.25135 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