CID 9575063

Isonicotinic acid {2-(4-nitro-phenoxy)-1-[(pyridin-3-ylmethylene)-amino]-ethylidene}-hydrazide

Structural Information

Molecular Formula
C20H16N6O4
SMILES
C1=CC(=CN=C1)C=N/C(=N/NC(=O)C2=CC=NC=C2)/COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H16N6O4/c27-20(16-7-10-21-11-8-16)25-24-19(23-13-15-2-1-9-22-12-15)14-30-18-5-3-17(4-6-18)26(28)29/h1-13H,14H2,(H,25,27)/b23-13?,24-19+
InChIKey
KLHIEQTYNSCCHW-HJKXBOQGSA-N
Compound name
N-[(E)-[2-(4-nitrophenoxy)-1-(pyridin-3-ylmethylideneamino)ethylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1233 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13058 189.5
[M+Na]+ 427.11252 191.4
[M-H]- 403.11602 198.3
[M+NH4]+ 422.15712 195.2
[M+K]+ 443.08646 183.8
[M+H-H2O]+ 387.12056 180.7
[M+HCOO]- 449.12150 216.0
[M+CH3COO]- 463.13715 224.1
[M+Na-2H]- 425.09797 199.0
[M]+ 404.12275 188.1
[M]- 404.12385 188.1
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.