CID 170218

Dimethyl isobutylmalonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CC(C)CC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3

InChIKey

GAZFDPSEEIVCEX-UHFFFAOYSA-N

Compound name

dimethyl 2-(2-methylpropyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 214
Patents: 188.10486 Da
Monoisotopic Mass: 1.9
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]+	189.11214	141.8
[M+Na]+	211.09408	147.7
[M-H]-	187.09758	142.0
[M+NH4]+	206.13868	161.5
[M+K]+	227.06802	149.3
[M+H-H2O]+	171.10212	136.9
[M+HCOO]-	233.10306	162.2
[M+CH3COO]-	247.11871	184.5
[M+Na-2H]-	209.07953	142.5
[M]+	188.10431	146.0
[M]-	188.10541	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe