CID 560579

Tetradecyl isobutyrate

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3/h17H,4-16H2,1-3H3
InChIKey
CFSDKUROIWNCSH-UHFFFAOYSA-N
Compound name
tetradecyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

284.27155 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 179.8
[M+Na]+ 307.260768 182.0
[M-H]- 283.264274 178.1
[M+NH4]+ 302.305373 195.9
[M+K]+ 323.234708 179.9
[M+H-H2O]+ 267.268810 173.2
[M+HCOO]- 329.269751 198.4
[M+CH3COO]- 343.285401 207.3
[M+Na-2H]- 305.246216 177.9
[M]+ 284.27100142 186.5
[M]- 284.27209858 186.5
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