CID 637523

Hexyl tiglate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

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

InChI

InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+

InChIKey

JTCIUOKKVACNCK-BJMVGYQFSA-N

Compound name

hexyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1498
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]+	185.15361	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