CID 122521

29713-25-5

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

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

InChIKey

UJDNTFQWEQKSCL-UHFFFAOYSA-N

Compound name

dimethyl 2,2,4-trimethylhexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 216.13615 Da
Monoisotopic Mass: 2.0
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	149.8
[M+Na]+	239.125368	155.5
[M-H]-	215.128874	149.9
[M+NH4]+	234.169973	168.6
[M+K]+	255.099308	156.5
[M+H-H2O]+	199.133410	145.2
[M+HCOO]-	261.134351	169.0
[M+CH3COO]-	275.150001	189.9
[M+Na-2H]-	237.110816	151.6
[M]+	216.13560142	154.9
[M]-	216.13669858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe