CID 6442048

Isoamyl trans-2-hexenoate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC/C=C/C(=O)OCCC(C)C

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

InChIKey

WLQBAWNOQKUECX-VOTSOKGWSA-N

Compound name

3-methylbutyl (E)-hex-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 184.14633 Da
Monoisotopic Mass: 3.6
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]+	185.153606	145.8
[M+Na]+	207.135548	151.3
[M-H]-	183.139054	145.6
[M+NH4]+	202.180153	165.9
[M+K]+	223.109488	150.5
[M+H-H2O]+	167.143590	140.7
[M+HCOO]-	229.144531	167.0
[M+CH3COO]-	243.160181	184.8
[M+Na-2H]-	205.120996	147.8
[M]+	184.14578142	149.1
[M]-	184.14687858	149.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.