CID 5365136

(e)-2-hexenyl octanoate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCCCCC(=O)OC/C=C/CCC
InChI
InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3/b11-8+
InChIKey
IRUGSDVUJNNIMW-DHZHZOJOSA-N
Compound name
[(E)-hex-2-enyl] octanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

46
Patents

226.19328 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 159.4
[M+Na]+ 249.182498 163.9
[M-H]- 225.186004 158.5
[M+NH4]+ 244.227103 177.9
[M+K]+ 265.156438 161.8
[M+H-H2O]+ 209.190540 153.6
[M+HCOO]- 271.191481 180.5
[M+CH3COO]- 285.207131 193.0
[M+Na-2H]- 247.167946 161.0
[M]+ 226.19273142 164.5
[M]- 226.19382858 164.5
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