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: 39
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]+	189.112136	140.4
[M+Na]+	211.094078	147.0
[M-H]-	187.097584	140.9
[M+NH4]+	206.138683	160.4
[M+K]+	227.068018	148.6
[M+H-H2O]+	171.102120	136.2
[M+HCOO]-	233.103061	160.2
[M+CH3COO]-	247.118711	183.2
[M+Na-2H]-	209.079526	143.3
[M]+	188.10431142	144.7
[M]-	188.10540858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe