CID 9578398

Brn 0731908

Structural Information

Molecular Formula
C21H13N5O7
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)/C=C/C3=CC=C(O3)[N+](=O)[O-])C(=O)N/N=C/C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C21H13N5O7/c27-21(24-22-12-15-8-10-20(33-15)26(30)31)17-11-13(23-18-4-2-1-3-16(17)18)5-6-14-7-9-19(32-14)25(28)29/h1-12H,(H,24,27)/b6-5+,22-12+
InChIKey
UXRHPALQQXWPFD-RIYRHGMWSA-N
Compound name
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.0815 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.08878 204.7
[M+Na]+ 470.07072 207.3
[M-H]- 446.07422 217.0
[M+NH4]+ 465.11532 210.5
[M+K]+ 486.04466 197.5
[M+H-H2O]+ 430.07876 203.1
[M+HCOO]- 492.07970 230.4
[M+CH3COO]- 506.09535 222.1
[M+Na-2H]- 468.05617 213.4
[M]+ 447.08095 205.6
[M]- 447.08205 205.6
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.