CID 13574047

Dimethyl 2-(tert-butyl)malonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

InChI=1S/C9H16O4/c1-9(2,3)6(7(10)12-4)8(11)13-5/h6H,1-5H3

InChIKey

OBANUQSDPDUGSL-UHFFFAOYSA-N

Compound name

dimethyl 2-tert-butylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
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	140.4
[M+Na]+	211.09408	147.0
[M-H]-	187.09758	140.9
[M+NH4]+	206.13868	160.4
[M+K]+	227.06802	148.6
[M+H-H2O]+	171.10212	136.2
[M+HCOO]-	233.10306	160.2
[M+CH3COO]-	247.11871	183.2
[M+Na-2H]-	209.07953	143.3
[M]+	188.10431	144.7
[M]-	188.10541	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe