CID 5352973

Trans-2-hexenyl hexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCC(=O)OC/C=C/CCC

InChI

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

InChIKey

UQPLEMTXCSYMEK-VQHVLOKHSA-N

Compound name

[(E)-hex-2-enyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 432
Patents: 198.16199 Da
Monoisotopic Mass: 3.9
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]+	199.16927	150.2
[M+Na]+	221.15121	155.5
[M-H]-	197.15471	149.6
[M+NH4]+	216.19581	169.8
[M+K]+	237.12515	153.9
[M+H-H2O]+	181.15925	144.8
[M+HCOO]-	243.16019	172.0
[M+CH3COO]-	257.17584	187.0
[M+Na-2H]-	219.13666	152.9
[M]+	198.16144	154.5
[M]-	198.16254	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe