CID 57351134

Hexyl 2-methyl-4-pentenoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCOC(=O)C(C)CC=C

InChI

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

InChIKey

GEDRGVNPMIOGRX-UHFFFAOYSA-N

Compound name

hexyl 2-methylpent-4-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 198.16199 Da
Monoisotopic Mass: 4.1
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]+	199.169266	150.3
[M+Na]+	221.151208	155.3
[M-H]-	197.154714	149.8
[M+NH4]+	216.195813	169.8
[M+K]+	237.125148	154.2
[M+H-H2O]+	181.159250	145.0
[M+HCOO]-	243.160191	171.1
[M+CH3COO]-	257.175841	188.5
[M+Na-2H]-	219.136656	151.8
[M]+	198.16144142	154.1
[M]-	198.16253858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe