CID 6437421

4e,7z-tridecadienyl acetate

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCCCC/C=C\C/C=C/CCCOC(=O)C

InChI

InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+

InChIKey

LELQZCNRZHLYFG-QEFCTBRHSA-N

Compound name

[(4E,7Z)-trideca-4,7-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 141
Patents: 238.19328 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.200556	162.4
[M+Na]+	261.182498	166.9
[M-H]-	237.186004	161.4
[M+NH4]+	256.227103	180.4
[M+K]+	277.156438	163.9
[M+H-H2O]+	221.190540	156.6
[M+HCOO]-	283.191481	183.5
[M+CH3COO]-	297.207131	194.5
[M+Na-2H]-	259.167946	163.6
[M]+	238.19273142	167.1
[M]-	238.19382858	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe