CID 5367679

Cis-3-hexenyl trans-2-hexenoate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCC/C=C/C(=O)OCC/C=C\CC

InChI

InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+

InChIKey

WAZKUHYKUCORDK-SUTBWYPISA-N

Compound name

[(Z)-hex-3-enyl] (E)-hex-2-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 54
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.15361	148.6
[M+Na]+	219.13555	154.3
[M-H]-	195.13905	148.2
[M+NH4]+	214.18015	168.3
[M+K]+	235.10949	152.2
[M+H-H2O]+	179.14359	143.4
[M+HCOO]-	241.14453	170.7
[M+CH3COO]-	255.16018	185.4
[M+Na-2H]-	217.12100	151.4
[M]+	196.14578	152.2
[M]-	196.14688	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe