CID 90658104

4-nitro-6-oxohepta-2,4-dienedioate

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-XLFBNKDWSA-N
Compound name
(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
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]+ 216.01388 141.3
[M+Na]+ 237.99582 147.6
[M+NH4]+ 233.04042 143.8
[M+K]+ 253.96976 150.1
[M-H]- 213.99932 136.4
[M+Na-2H]- 235.98127 139.5
[M]+ 215.00605 139.7
[M]- 215.00715 139.7
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.