CID 13828069

Schembl7894866

Structural Information

Molecular Formula

C₁₀H₁₆O₆

SMILES

CC(C)(COC(=O)C(C)(C)C(=O)O)C(=O)O

InChI

InChI=1S/C10H16O6/c1-9(2,6(11)12)5-16-8(15)10(3,4)7(13)14/h5H2,1-4H3,(H,11,12)(H,13,14)

InChIKey

VLYBHQCKKHQVNU-UHFFFAOYSA-N

Compound name

3-(2-carboxy-2-methylpropoxy)-2,2-dimethyl-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 232.09468 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]+	233.101956	147.7
[M+Na]+	255.083898	153.3
[M-H]-	231.087404	145.3
[M+NH4]+	250.128503	164.1
[M+K]+	271.057838	153.9
[M+H-H2O]+	215.091940	144.1
[M+HCOO]-	277.092881	163.3
[M+CH3COO]-	291.108531	186.2
[M+Na-2H]-	253.069346	150.6
[M]+	232.09413142	150.4
[M]-	232.09522858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe