CID 56935993

(z,e)-9,12-tetradecadienyl propionate

Structural Information

Molecular Formula
C17H30O2
SMILES
CCC(=O)OCCCCCCCC/C=C\C/C=C/C
InChI
InChI=1S/C17H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h3,5,7-8H,4,6,9-16H2,1-2H3/b5-3+,8-7-
InChIKey
LVTGIELJZNLASI-AXDYLVROSA-N
Compound name
[(9Z,12E)-tetradeca-9,12-dienyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

266.22458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.23186 171.5
[M+Na]+ 289.21380 175.1
[M-H]- 265.21730 170.1
[M+NH4]+ 284.25840 188.4
[M+K]+ 305.18774 171.6
[M+H-H2O]+ 249.22184 165.3
[M+HCOO]- 311.22278 191.9
[M+CH3COO]- 325.23843 200.5
[M+Na-2H]- 287.19925 171.6
[M]+ 266.22403 177.0
[M]- 266.22513 177.0
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