CID 69798

759-24-0

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3

InChIKey

RJNICNBRGVKNSR-UHFFFAOYSA-N

Compound name

diethyl 2-tert-butylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 216.13615 Da
Monoisotopic Mass: 2.6
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	149.9
[M+Na]+	239.125368	155.7
[M-H]-	215.128874	150.1
[M+NH4]+	234.169973	168.8
[M+K]+	255.099308	156.8
[M+H-H2O]+	199.133410	145.4
[M+HCOO]-	261.134351	169.2
[M+CH3COO]-	275.150001	189.2
[M+Na-2H]-	237.110816	151.8
[M]+	216.13560142	155.1
[M]-	216.13669858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe