CID 95451

Diethyl (1-methylbutyl)allylmalonate

Structural Information

Molecular Formula

C₁₅H₂₆O₄

SMILES

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

InChI

InChI=1S/C15H26O4/c1-6-10-12(5)15(11-7-2,13(16)18-8-3)14(17)19-9-4/h7,12H,2,6,8-11H2,1,3-5H3

InChIKey

VTRMVPBHEGUYBA-UHFFFAOYSA-N

Compound name

diethyl 2-pentan-2-yl-2-prop-2-enylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.1831 Da
Monoisotopic Mass: 4.2
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]+	271.190376	166.8
[M+Na]+	293.172318	171.2
[M-H]-	269.175824	166.2
[M+NH4]+	288.216923	183.4
[M+K]+	309.146258	170.6
[M+H-H2O]+	253.180360	161.6
[M+HCOO]-	315.181301	184.9
[M+CH3COO]-	329.196951	200.9
[M+Na-2H]-	291.157766	166.6
[M]+	270.18255142	172.8
[M]-	270.18364858	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe