CID 5352461

Trans-2-hexenyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC/C=C/COC(=O)CCC

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

InChIKey

PCGACKLJNBBQGM-VOTSOKGWSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 818
Patents: 170.13068 Da
Monoisotopic Mass: 2.8
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]+	171.13796	141.0
[M+Na]+	193.11990	150.6
[M+NH4]+	188.16450	148.0
[M+K]+	209.09384	144.4
[M-H]-	169.12340	139.8
[M+Na-2H]-	191.10535	143.6
[M]+	170.13013	141.7
[M]-	170.13123	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe