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

1122
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

literature stripe

Patent stripe

patents stripe