CID 137437

2121-68-8

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

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

InChIKey

LQLYZPTVIYLWPB-UHFFFAOYSA-N

Compound name

dimethyl 2,4-dimethylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 188.10486 Da
Monoisotopic Mass: 1.4
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	141.8
[M+Na]+	211.094078	147.7
[M-H]-	187.097584	142.0
[M+NH4]+	206.138683	161.5
[M+K]+	227.068018	149.3
[M+H-H2O]+	171.102120	136.9
[M+HCOO]-	233.103061	162.2
[M+CH3COO]-	247.118711	184.5
[M+Na-2H]-	209.079526	142.5
[M]+	188.10431142	146.0
[M]-	188.10540858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe