CID 5280398

Fumarylacetoacetate

Structural Information

Molecular Formula

C₈H₈O₆

SMILES

C(C(=O)CC(=O)O)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+

InChIKey

GACSIVHAIFQKTC-OWOJBTEDSA-N

Compound name

(E)-4,6-dioxooct-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 1111
Patents: 200.03209 Da
Monoisotopic Mass: -0.7
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]+	201.03937	141.9
[M+Na]+	223.02131	147.9
[M+NH4]+	218.06591	144.8
[M+K]+	238.99525	147.2
[M-H]-	199.02481	136.0
[M+Na-2H]-	221.00676	140.4
[M]+	200.03154	140.2
[M]-	200.03264	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe