CID 58240624

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC(C)C(=O)OCCCCC=C

InChI

InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h4,10H,1,5-9H2,2-3H3

InChIKey

YMYYRUPHQHBWCZ-UHFFFAOYSA-N

Compound name

hex-5-enyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 184.14633 Da
Monoisotopic Mass: 3.3
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]+	185.15361	145.4
[M+Na]+	207.13555	154.5
[M+NH4]+	202.18015	152.1
[M+K]+	223.10949	148.8
[M-H]-	183.13905	143.9
[M+Na-2H]-	205.12100	147.4
[M]+	184.14578	146.0
[M]-	184.14688	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe