CID 3017469

63921-06-2

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h4H,1-3H3

InChIKey

VWJXAXXLEPMWJY-UHFFFAOYSA-N

Compound name

dimethyl 2-methyl-3-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 174.05283 Da
Monoisotopic Mass: 0.6
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]+	175.060106	133.0
[M+Na]+	197.042048	139.9
[M-H]-	173.045554	133.6
[M+NH4]+	192.086653	153.1
[M+K]+	213.015988	142.0
[M+H-H2O]+	157.050090	128.4
[M+HCOO]-	219.051031	154.5
[M+CH3COO]-	233.066681	179.7
[M+Na-2H]-	195.027496	135.0
[M]+	174.05228142	137.3
[M]-	174.05337858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe