CID 87200

2-butenoic acid, 3-methyl-, hexyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

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

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h9H,4-8H2,1-3H3

InChIKey

OGBQOQXYUCEIHB-UHFFFAOYSA-N

Compound name

hexyl 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 184.14633 Da
Monoisotopic Mass: 3.9
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	145.8
[M+Na]+	207.13555	151.3
[M-H]-	183.13905	145.6
[M+NH4]+	202.18015	165.9
[M+K]+	223.10949	150.5
[M+H-H2O]+	167.14359	140.7
[M+HCOO]-	229.14453	167.0
[M+CH3COO]-	243.16018	184.8
[M+Na-2H]-	205.12100	147.8
[M]+	184.14578	149.1
[M]-	184.14688	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe