CID 78095

Methallyl 2,2,4-trimethyl-3-ketopentanoate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(C)C(=O)C(C)(C)C(=O)OCC(=C)C

InChI

InChI=1S/C12H20O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h9H,1,7H2,2-6H3

InChIKey

FSXGYMLVUVNGJH-UHFFFAOYSA-N

Compound name

2-methylprop-2-enyl 2,2,4-trimethyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 3.2
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]+	213.148526	148.5
[M+Na]+	235.130468	153.9
[M-H]-	211.133974	148.6
[M+NH4]+	230.175073	167.4
[M+K]+	251.104408	154.1
[M+H-H2O]+	195.138510	144.2
[M+HCOO]-	257.139451	166.4
[M+CH3COO]-	271.155101	191.5
[M+Na-2H]-	233.115916	148.8
[M]+	212.14070142	151.4
[M]-	212.14179858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.