CID 230407

1,4-dimethyl 2-oxobutanedioate

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

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

InChI

InChI=1S/C6H8O5/c1-10-5(8)3-4(7)6(9)11-2/h3H2,1-2H3

InChIKey

ZOKLUHBZBGHBAB-UHFFFAOYSA-N

Compound name

dimethyl 2-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 160.03717 Da
Monoisotopic Mass: 0.0
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]+	161.04445	128.6
[M+Na]+	183.02639	136.1
[M-H]-	159.02989	129.3
[M+NH4]+	178.07099	149.3
[M+K]+	199.00033	137.9
[M+H-H2O]+	143.03443	124.0
[M+HCOO]-	205.03537	151.4
[M+CH3COO]-	219.05102	175.7
[M+Na-2H]-	181.01184	132.3
[M]+	160.03662	133.1
[M]-	160.03772	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe