CID 5367807

Isobutyl angelate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

C/C=C(/C)\C(=O)OCC(C)C

InChI

InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-

InChIKey

XDEGQMQKHFPBEW-YVMONPNESA-N

Compound name

2-methylpropyl (Z)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 509
Patents: 156.11504 Da
Monoisotopic Mass: 2.9
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]+	157.12232	136.9
[M+Na]+	179.10426	146.1
[M+NH4]+	174.14886	143.8
[M+K]+	195.07820	141.7
[M-H]-	155.10776	135.3
[M+Na-2H]-	177.08971	139.0
[M]+	156.11449	137.4
[M]-	156.11559	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe