CID 550221

Diethyl 2,2-dimethylglutarate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCOC(=O)CCC(C)(C)C(=O)OCC

InChI

InChI=1S/C11H20O4/c1-5-14-9(12)7-8-11(3,4)10(13)15-6-2/h5-8H2,1-4H3

InChIKey

QIZQGVMVRZIBBS-UHFFFAOYSA-N

Compound name

diethyl 2,2-dimethylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 216.13615 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]+	217.143426	150.4
[M+Na]+	239.125368	156.3
[M-H]-	215.128874	150.4
[M+NH4]+	234.169973	169.3
[M+K]+	255.099308	156.9
[M+H-H2O]+	199.133410	145.7
[M+HCOO]-	261.134351	170.6
[M+CH3COO]-	275.150001	189.0
[M+Na-2H]-	237.110816	153.4
[M]+	216.13560142	156.2
[M]-	216.13669858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe