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
4
Annotation Hits

17
References

903
Patents

200.03209 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 138.7
[M+Na]+ 223.02131 144.6
[M-H]- 199.02481 136.0
[M+NH4]+ 218.06591 155.7
[M+K]+ 238.99525 143.9
[M+H-H2O]+ 183.02935 133.9
[M+HCOO]- 245.03029 157.2
[M+CH3COO]- 259.04594 178.8
[M+Na-2H]- 221.00676 139.0
[M]+ 200.03154 139.4
[M]- 200.03264 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.