CID 50990931

Chebi:66945

Structural Information

Molecular Formula
C7H5NO7
SMILES
C(=C\C(=O)O)\C(=C/C(=O)C(=O)O)\[N+](=O)[O-]
InChI
InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKey
WQSLVSOAROUIFS-BXTBVDPRSA-N
Compound name
(2Z,4E)-4-nitro-6-oxohepta-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

215.0066 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.013876 138.9
[M+Na]+ 237.995818 144.3
[M-H]- 213.999324 136.5
[M+NH4]+ 233.040423 154.3
[M+K]+ 253.969758 139.5
[M+H-H2O]+ 198.003860 138.8
[M+HCOO]- 260.004801 158.6
[M+CH3COO]- 274.020451 172.8
[M+Na-2H]- 235.981266 141.2
[M]+ 215.00605142 136.4
[M]- 215.00714858 136.4
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.