CID 102514961

(2e)-3-methyl-4,6-dioxohept-2-enedioate

Structural Information

Molecular Formula
C8H8O6
SMILES
C/C(=C\C(=O)O)/C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H8O6/c1-4(2-7(11)12)5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/b4-2+
InChIKey
JOAPNSZVZABVIR-DUXPYHPUSA-N
Compound name
(E)-3-methyl-4,6-dioxohept-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

200.03209 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 138.2
[M+Na]+ 223.02131 143.9
[M-H]- 199.02481 135.7
[M+NH4]+ 218.06591 155.2
[M+K]+ 238.99525 143.8
[M+H-H2O]+ 183.02935 133.7
[M+HCOO]- 245.03029 155.8
[M+CH3COO]- 259.04594 179.8
[M+Na-2H]- 221.00676 137.3
[M]+ 200.03154 138.4
[M]- 200.03264 138.4
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.