CID 575426

Butyl hex-2-enoate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCOC(=O)C=CCCC

InChI

InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3

InChIKey

OPVSKLFHWQRZKR-UHFFFAOYSA-N

Compound name

butyl hex-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 19
Patents: 170.13068 Da
Monoisotopic Mass: 3.2
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	140.9
[M+Na]+	193.11990	147.0
[M-H]-	169.12340	140.7
[M+NH4]+	188.16450	161.6
[M+K]+	209.09384	146.0
[M+H-H2O]+	153.12794	135.9
[M+HCOO]-	215.12888	163.4
[M+CH3COO]-	229.14453	180.9
[M+Na-2H]-	191.10535	144.7
[M]+	170.13013	144.5
[M]-	170.13123	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe