CID 5352450

Butyl tiglate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCCOC(=O)/C(=C/C)/C

InChI

InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+

InChIKey

RBGFLIOXJWFKKX-VMPITWQZSA-N

Compound name

butyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1663
Patents: 156.11504 Da
Monoisotopic Mass: 3.1
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]+	157.12232	136.8
[M+Na]+	179.10426	146.3
[M+NH4]+	174.14886	143.8
[M+K]+	195.07820	141.1
[M-H]-	155.10776	135.4
[M+Na-2H]-	177.08971	139.3
[M]+	156.11449	137.4
[M]-	156.11559	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe