CID 10911208

3e,5z-dodecadienyl acetate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCCCC/C=C\C=C\CCOC(=O)C

InChI

InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-11H,3-7,12-13H2,1-2H3/b9-8-,11-10+

InChIKey

ZKUWHODMAHRIFM-QNRZBPGKSA-N

Compound name

[(3E,5Z)-dodeca-3,5-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 224.17763 Da
Monoisotopic Mass: 4.7
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]+	225.18491	157.8
[M+Na]+	247.16685	162.7
[M-H]-	223.17035	157.0
[M+NH4]+	242.21145	176.4
[M+K]+	263.14079	160.0
[M+H-H2O]+	207.17489	152.2
[M+HCOO]-	269.17583	179.2
[M+CH3COO]-	283.19148	191.4
[M+Na-2H]-	245.15230	159.5
[M]+	224.17708	162.2
[M]-	224.17818	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe