CID 5352543

Cis-3-hexenyl hexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

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

InChI

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChIKey

RGACQXBDYBCJCY-ALCCZGGFSA-N

Compound name

[(Z)-hex-3-enyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 712
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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]+	199.16927	149.8
[M+Na]+	221.15121	159.0
[M+NH4]+	216.19581	156.4
[M+K]+	237.12515	152.3
[M-H]-	197.15471	148.5
[M+Na-2H]-	219.13666	151.9
[M]+	198.16144	150.4
[M]-	198.16254	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe