CID 83083

13051-32-6

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

InChI=1S/C9H16O4/c1-9(2,8(11)13-4)6-5-7(10)12-3/h5-6H2,1-4H3

InChIKey

FNUCRTXRRVUFJJ-UHFFFAOYSA-N

Compound name

dimethyl 2,2-dimethylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 188.10486 Da
Monoisotopic Mass: 1.2
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]+	189.112136	140.9
[M+Na]+	211.094078	147.7
[M-H]-	187.097584	141.3
[M+NH4]+	206.138683	160.9
[M+K]+	227.068018	148.7
[M+H-H2O]+	171.102120	136.6
[M+HCOO]-	233.103061	161.7
[M+CH3COO]-	247.118711	183.0
[M+Na-2H]-	209.079526	145.0
[M]+	188.10431142	146.0
[M]-	188.10540858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe