CID 128843

Oxaloacetate 4-methyl ester

Structural Information

Molecular Formula

C₅H₆O₅

SMILES

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

InChI

InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)

InChIKey

MAIRDOOJJIGWBJ-UHFFFAOYSA-N

Compound name

4-methoxy-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 216
Patents: 146.02153 Da
Monoisotopic Mass: -0.3
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]+	147.02881	124.8
[M+Na]+	169.01075	132.2
[M-H]-	145.01425	124.1
[M+NH4]+	164.05535	145.2
[M+K]+	184.98469	133.3
[M+H-H2O]+	129.01879	120.4
[M+HCOO]-	191.01973	146.3
[M+CH3COO]-	205.03538	170.8
[M+Na-2H]-	166.99620	128.3
[M]+	146.02098	127.0
[M]-	146.02208	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe