CID 3018443

Diethyl 3-hydroxy-3-methylglutarate

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

CCOC(=O)CC(C)(CC(=O)OCC)O

InChI

InChI=1S/C10H18O5/c1-4-14-8(11)6-10(3,13)7-9(12)15-5-2/h13H,4-7H2,1-3H3

InChIKey

RFTWLMJKXJXJSI-UHFFFAOYSA-N

Compound name

diethyl 3-hydroxy-3-methylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.11542 Da
Monoisotopic Mass: 0.2
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]+	219.122696	149.2
[M+Na]+	241.104638	154.9
[M-H]-	217.108144	147.9
[M+NH4]+	236.149243	167.1
[M+K]+	257.078578	155.4
[M+H-H2O]+	201.112680	144.5
[M+HCOO]-	263.113621	168.3
[M+CH3COO]-	277.129271	185.4
[M+Na-2H]-	239.090086	152.3
[M]+	218.11487142	154.1
[M]-	218.11596858	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.