CID 9543224

Trans-4-amino-6-carboxy-2-oxo-hexa-3,5-dienoate

Structural Information

Molecular Formula
C7H7NO5
SMILES
C(=C\C(=O)O)\C(=C/C(=O)C(=O)O)\N
InChI
InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKey
SGUXCHHLXDUUHD-BXTBVDPRSA-N
Compound name
(2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

185.03242 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03970 137.3
[M+Na]+ 208.02164 142.8
[M-H]- 184.02514 134.3
[M+NH4]+ 203.06624 154.4
[M+K]+ 223.99558 141.5
[M+H-H2O]+ 168.02968 132.3
[M+HCOO]- 230.03062 156.3
[M+CH3COO]- 244.04627 177.5
[M+Na-2H]- 206.00709 137.0
[M]+ 185.03187 134.2
[M]- 185.03297 134.2
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.